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ACROSORGANICS-ZINC02560529

 MMsINC code: MMs00014340
Type: Neutral
Formula: C6H9N2O2P
SMILES:   P(Oc1ccccc1)(=O)(N)N
InChI:   InChI=1/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.124 g/mol  logS: -1.23074  SlogP: 0.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945189  Sterimol/B1: 2.91274  Sterimol/B2: 3.02228  Sterimol/B3: 3.5408
  Sterimol/B4: 3.93453  Sterimol/L: 11.0315 
 
 Surface and Volume Properties
  Accessible surface: 346.719  Positive charged surface: 197.884  Negative charged surface: 148.835  Volume: 148.875
  Hydrophobic surface: 185.153  Hydrophilic surface: 161.566
 
 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.