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CHEMDIV-ZINC00215758

 MMsINC code: MMs00841774
Type: Neutral
Formula: C10H11ClN2O
SMILES:   Clc1cc(ccc1)CN1CCNC1=O
InChI:   InChI=1/C10H11ClN2O/c11-9-3-1-2-8(6-9)7-13-5-4-12-10(13)14/h1-3,6H,4-5,7H2,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.664 g/mol  logS: -2.14937  SlogP: 2.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155177  Sterimol/B1: 2.83637  Sterimol/B2: 2.8912  Sterimol/B3: 4.13412
  Sterimol/B4: 5.97646  Sterimol/L: 11.439 
 
 Surface and Volume Properties
  Accessible surface: 400.76  Positive charged surface: 242.121  Negative charged surface: 158.639  Volume: 194.125
  Hydrophobic surface: 319.773  Hydrophilic surface: 80.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.