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ENAMINE-ZINC03267645

 MMsINC code: MMs01340443
Type: Neutral
Formula: C22H19N7O7
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O
-])c2)c1N)cccc3)CC
InChI:   InChI=1/C22H19N7O7/c1-2-36-22(31)17-18-20(26-16-6-4-3-5-15(16)25-18)27(19(17)23)8-7-24-21(30)12-9-13(28(32)33)11-14(10-12)29(34)35/h3-6,9-11H,2,7-8,23H2,1H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.436 g/mol  logS: -6.80842  SlogP: 2.8562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827417  Sterimol/B1: 2.18123  Sterimol/B2: 3.91107  Sterimol/B3: 6.48287
  Sterimol/B4: 11.9581  Sterimol/L: 19.2559 
 
 Surface and Volume Properties
  Accessible surface: 772.891  Positive charged surface: 386.107  Negative charged surface: 386.785  Volume: 416
  Hydrophobic surface: 425.594  Hydrophilic surface: 347.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.