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ENAMINE-ZINC03346948

 MMsINC code: MMs01386980
Type: Neutral
Formula: C13H14ClN3O
SMILES:   Clc1cc(NC(=O)CN2CCCC2)ccc1C#N
InChI:   InChI=1/C13H14ClN3O/c14-12-7-11(4-3-10(12)8-15)16-13(18)9-17-5-1-2-6-17/h3-4,7H,1-2,5-6,9H2,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.728 g/mol  logS: -3.12246  SlogP: 2.24598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276391  Sterimol/B1: 2.55835  Sterimol/B2: 2.95948  Sterimol/B3: 2.98911
  Sterimol/B4: 6.53612  Sterimol/L: 16.2013 
 
 Surface and Volume Properties
  Accessible surface: 493.605  Positive charged surface: 298.509  Negative charged surface: 195.096  Volume: 245.375
  Hydrophobic surface: 378.792  Hydrophilic surface: 114.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01386981
ENAMINE-ZINC03346948