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NANOSIN-ZINC02030302

 MMsINC code: MMs02202000
Type: Tautomer
Formula: C11H13ClN2
SMILES:   Clc1cc2[nH]cc(c2cc1)CCCN
InChI:   InChI=1/C11H13ClN2/c12-9-3-4-10-8(2-1-5-13)7-14-11(10)6-9/h3-4,6-7,14H,1-2,5,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.692 g/mol  logS: -2.33723  SlogP: 2.71257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064837  Sterimol/B1: 2.54678  Sterimol/B2: 2.86989  Sterimol/B3: 3.27079
  Sterimol/B4: 6.46562  Sterimol/L: 13.8208 
 
 Surface and Volume Properties
  Accessible surface: 425.536  Positive charged surface: 251.286  Negative charged surface: 168.966  Volume: 203.5
  Hydrophobic surface: 310.226  Hydrophilic surface: 115.31
 
 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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Parent related molecule:


MMs02201999
NANOSIN-ZINC02030302