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APOLLO-ZINC00154181

 MMsINC code: MMs00044311
Type: Neutral
Formula: C9H7N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1cn[nH]c1
InChI:   InChI=1/C9H7N3O2/c13-12(14)9-3-1-7(2-4-9)8-5-10-11-6-8/h1-6H,(H,10,11)

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Potential Energy
Epot(MMFF94)=56.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -3.03753  SlogP: 1.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.66355e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10323  Sterimol/B3: 2.56241
  Sterimol/B4: 4.90489  Sterimol/L: 12.425 
 
 Surface and Volume Properties
  Accessible surface: 363.222  Positive charged surface: 164.553  Negative charged surface: 198.669  Volume: 168.5
  Hydrophobic surface: 193.035  Hydrophilic surface: 170.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.