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APOLLO-ZINC04115581

 MMsINC code: MMs00056793
Type: Neutral
Formula: C13H12N2O3
SMILES:   O(Cc1ccccc1)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C13H12N2O3/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2

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Potential Energy
Epot(MMFF94)=80.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -3.71427  SlogP: 3.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765717  Sterimol/B1: 3.61713  Sterimol/B2: 3.61889  Sterimol/B3: 4.87818
  Sterimol/B4: 5.1209  Sterimol/L: 14.5108 
 
 Surface and Volume Properties
  Accessible surface: 465.654  Positive charged surface: 238.878  Negative charged surface: 226.775  Volume: 226.25
  Hydrophobic surface: 321.844  Hydrophilic surface: 143.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.