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NCID-ZINC01555385

 MMsINC code: MMs02219092
Type: Neutral
Formula: C6H9N2OP
SMILES:   P(=O)(N)(N)c1ccccc1
InChI:   InChI=1/C6H9N2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.125 g/mol  logS: -1.09796  SlogP: -0.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629485  Sterimol/B1: 2.52689  Sterimol/B2: 3.61105  Sterimol/B3: 3.68549
  Sterimol/B4: 3.69017  Sterimol/L: 10.1032 
 
 Surface and Volume Properties
  Accessible surface: 332.019  Positive charged surface: 173.721  Negative charged surface: 158.298  Volume: 143.5
  Hydrophobic surface: 179.204  Hydrophilic surface: 152.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.