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PUBCHEM-ZINC06093431

 MMsINC code: MMs03539658
Type: Neutral
Formula: C7H7ClN2O
SMILES:   ClCNC(=O)c1cccnc1
InChI:   InChI=1/C7H7ClN2O/c8-5-10-7(11)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.599 g/mol  logS: -0.74365  SlogP: 1.0077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278475  Sterimol/B1: 2.23692  Sterimol/B2: 2.97116  Sterimol/B3: 3.57117
  Sterimol/B4: 4.12049  Sterimol/L: 11.6065 
 
 Surface and Volume Properties
  Accessible surface: 344.994  Positive charged surface: 196.24  Negative charged surface: 148.754  Volume: 151.375
  Hydrophobic surface: 200.052  Hydrophilic surface: 144.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.