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IBS-ZINC04816297

 MMsINC code: MMs01898292
Type: Tautomer
Formula: C12H8N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1nc2-c(n1)c[nH]cc2
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/h1-7,13H

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Potential Energy
Epot(MMFF94)=89.8826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -4.02233  SlogP: 2.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24543e-06  Sterimol/B1: 2.10016  Sterimol/B2: 2.10356  Sterimol/B3: 2.75424
  Sterimol/B4: 5.16956  Sterimol/L: 15.0023 
 
 Surface and Volume Properties
  Accessible surface: 430.053  Positive charged surface: 186.992  Negative charged surface: 237.525  Volume: 211.625
  Hydrophobic surface: 289.789  Hydrophilic surface: 140.264
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01898291
IBS-ZINC04816297