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NCID-ZINC05824015

 MMsINC code: MMs02503114
Type: Neutral
Formula: C19H17N7O5
SMILES:   O=C(Nc1cccc(C)c1C)/C(=N/N)/C([N+](=O)[O-])c1nc2cc([N+](=O)[O
-])ccc2nc1
InChI:   InChI=1/C19H17N7O5/c1-10-4-3-5-13(11(10)2)23-19(27)17(24-20)18(26(30)31)16-9-21-14-7-6-12(25(28)29)8-15(14)22-16/h3-9,18H,20H2,1-2H3,(H,23,27)/b24-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.389 g/mol  logS: -5.50436  SlogP: 2.52154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669366  Sterimol/B1: 2.70378  Sterimol/B2: 3.97845  Sterimol/B3: 4.63722
  Sterimol/B4: 6.88019  Sterimol/L: 19.054 
 
 Surface and Volume Properties
  Accessible surface: 651.521  Positive charged surface: 320.454  Negative charged surface: 331.067  Volume: 358.25
  Hydrophobic surface: 384.444  Hydrophilic surface: 267.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.