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PEAKDALE-ZINC01504802

 MMsINC code: MMs02613823
Type: Neutral
Formula: C9H7N3O2
SMILES:   O=[N+]([O-])c1ccccc1-c1cn[nH]c1
InChI:   InChI=1/C9H7N3O2/c13-12(14)9-4-2-1-3-8(9)7-5-10-11-6-7/h1-6H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4337 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: 0.0777629  Sterimol/B1: 2.42997  Sterimol/B2: 3.01018  Sterimol/B3: 3.1145
  Sterimol/B4: 6.56504  Sterimol/L: 11.0563 
 
 Surface and Volume Properties
  Accessible surface: 355.672  Positive charged surface: 180.729  Negative charged surface: 174.943  Volume: 165.5
  Hydrophobic surface: 211.062  Hydrophilic surface: 144.61
 
 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.