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IBS-ZINC04816297

 MMsINC code: MMs01898291
Type: Neutral
Formula: C12H8N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C12H8N4O2/c17-16(18)9-3-1-8(2-4-9)12-14-10-5-6-13-7-11(10)15-12/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -4.02233  SlogP: 2.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0908e-06  Sterimol/B1: 2.09992  Sterimol/B2: 2.10363  Sterimol/B3: 2.91266
  Sterimol/B4: 4.95282  Sterimol/L: 15.1263 
 
 Surface and Volume Properties
  Accessible surface: 430.398  Positive charged surface: 234.511  Negative charged surface: 195.886  Volume: 209.75
  Hydrophobic surface: 296.485  Hydrophilic surface: 133.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01898292
IBS-ZINC04816297