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NCID-ZINC01622629

 MMsINC code: MMs02270287
Type: Neutral
Formula: C8H6N4O3
SMILES:   O=C(n1nnc2c1cc([N+](=O)[O-])cc2)C
InChI:   InChI=1/C8H6N4O3/c1-5(13)11-8-4-6(12(14)15)2-3-7(8)9-10-11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.161 g/mol  logS: -2.23557  SlogP: 0.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104275  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 4.19341
  Sterimol/B4: 4.74467  Sterimol/L: 11.9831 
 
 Surface and Volume Properties
  Accessible surface: 363.056  Positive charged surface: 138.348  Negative charged surface: 224.709  Volume: 167
  Hydrophobic surface: 191.033  Hydrophilic surface: 172.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.