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PUBCHEM-ZINC06625314

 MMsINC code: MMs03827624
Type: Neutral
Formula: C10H12ClN3
SMILES:   Clc1ncc(cc1)CN(CCC#N)C
InChI:   InChI=1/C10H12ClN3/c1-14(6-2-5-12)8-9-3-4-10(11)13-7-9/h3-4,7H,2,6,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.68 g/mol  logS: -1.30303  SlogP: 2.34688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980629  Sterimol/B1: 2.16981  Sterimol/B2: 2.57675  Sterimol/B3: 3.83774
  Sterimol/B4: 5.0983  Sterimol/L: 15.2348 
 
 Surface and Volume Properties
  Accessible surface: 423.671  Positive charged surface: 250.16  Negative charged surface: 173.511  Volume: 203.125
  Hydrophobic surface: 311.133  Hydrophilic surface: 112.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03827625
PUBCHEM-ZINC06625314