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NCID-ZINC01686939

 MMsINC code: MMs02319716
Type: Neutral
Formula: C6H8ClN2OP
SMILES:   Clc1ccc(P(=O)(N)N)cc1
InChI:   InChI=1/C6H8ClN2OP/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H4,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.57 g/mol  logS: -1.83225  SlogP: 0.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059656  Sterimol/B1: 2.46688  Sterimol/B2: 2.70146  Sterimol/B3: 3.51725
  Sterimol/B4: 4.82475  Sterimol/L: 11.3118 
 
 Surface and Volume Properties
  Accessible surface: 355.686  Positive charged surface: 153.87  Negative charged surface: 201.816  Volume: 157.75
  Hydrophobic surface: 202.038  Hydrophilic surface: 153.648
 
 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.