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NCID-ZINC01673852

 MMsINC code: MMs02309628
Type: Neutral
Formula: C7H8N2O
SMILES:   [O-][N+](=NC)c1ccccc1
InChI:   InChI=1/C7H8N2O/c1-8-9(10)7-5-3-2-4-6-7/h2-6H,1H3/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -1.78711  SlogP: 1.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138663  Sterimol/B1: 2.37422  Sterimol/B2: 2.37578  Sterimol/B3: 3.61897
  Sterimol/B4: 4.00042  Sterimol/L: 10.8925 
 
 Surface and Volume Properties
  Accessible surface: 333.147  Positive charged surface: 190.32  Negative charged surface: 142.827  Volume: 135.875
  Hydrophobic surface: 291.745  Hydrophilic surface: 41.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.