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MAYBRIDGE-ZINC00136736

 MMsINC code: MMs02138469
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=C(NNC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-12(9-3-5-11(6-4-9)17(20)21)15-16-13(19)10-2-1-7-14-8-10/h1-8H,(H,15,18)(H,16,19)

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Potential Energy
Epot(MMFF94)=96.0233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -3.11549  SlogP: 1.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90955e-07  Sterimol/B1: 2.09838  Sterimol/B2: 2.10188  Sterimol/B3: 2.96871
  Sterimol/B4: 4.7803  Sterimol/L: 18.0106 
 
 Surface and Volume Properties
  Accessible surface: 494.239  Positive charged surface: 243.871  Negative charged surface: 250.368  Volume: 243.25
  Hydrophobic surface: 304.625  Hydrophilic surface: 189.614
 
 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: no related molecules available.