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ALFAAESAR-ZINC00156496

 MMsINC code: MMs00020168
Type: Neutral
Formula: C9H7N3O2
SMILES:   O=[N+]([O-])C=1C=Nc2c(NC=1)cccc2
InChI:   InChI=1/C9H7N3O2/c13-12(14)7-5-10-8-3-1-2-4-9(8)11-6-7/h1-6,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -2.58585  SlogP: 1.9325  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.1949e-07  Sterimol/B1: 2.09734  Sterimol/B2: 2.09796  Sterimol/B3: 3.27684
  Sterimol/B4: 4.68565  Sterimol/L: 11.7216 
 
 Surface and Volume Properties
  Accessible surface: 355.655  Positive charged surface: 171.366  Negative charged surface: 184.289  Volume: 168.125
  Hydrophobic surface: 215.373  Hydrophilic surface: 140.282
 
 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.