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NANOSIN-ZINC04255985

 MMsINC code: MMs02204472
Type: Neutral
Formula: C20H19N5O6
SMILES:   O=C1Nc2c(N(C1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCC
CC1)cccc2
InChI:   InChI=1/C20H19N5O6/c26-18-12-23(16-7-3-2-6-15(16)21-18)20(27)14-10-13(24(28)29)11-17(25(30)31)19(14)22-8-4-1-5-9-22/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.401 g/mol  logS: -5.86183  SlogP: 3.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146741  Sterimol/B1: 3.24264  Sterimol/B2: 3.55938  Sterimol/B3: 5.09771
  Sterimol/B4: 9.43306  Sterimol/L: 14.1066 
 
 Surface and Volume Properties
  Accessible surface: 606.15  Positive charged surface: 322.527  Negative charged surface: 283.623  Volume: 357.375
  Hydrophobic surface: 380.753  Hydrophilic surface: 225.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.