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CHEMBLOCK-ZINC00251921

 MMsINC code: MMs00503465
Type: Neutral
Formula: C15H12N6O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)Cn1nnc2c1cccc2
InChI:   InChI=1/C15H12N6O3/c22-15(10-20-14-7-2-1-6-13(14)17-19-20)18-16-9-11-4-3-5-12(8-11)21(23)24/h1-9H,10H2,(H,18,22)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.3 g/mol  logS: -4.02061  SlogP: 1.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478936  Sterimol/B1: 3.04913  Sterimol/B2: 3.39016  Sterimol/B3: 4.92752
  Sterimol/B4: 5.58177  Sterimol/L: 18.6631 
 
 Surface and Volume Properties
  Accessible surface: 566.166  Positive charged surface: 264.569  Negative charged surface: 301.597  Volume: 282.875
  Hydrophobic surface: 348.582  Hydrophilic surface: 217.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.