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PUBCHEM-ZINC02565794

 MMsINC code: MMs02901897
Type: Ionized
Formula: C11H14ClN2+
SMILES:   Clc1ncc(cc1)C1C2[NH2+]C(C1)CC2
InChI:   InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.7 g/mol  logS: -1.72742  SlogP: 1.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201594  Sterimol/B1: 2.87833  Sterimol/B2: 3.42126  Sterimol/B3: 4.35083
  Sterimol/B4: 4.8053  Sterimol/L: 12.3011 
 
 Surface and Volume Properties
  Accessible surface: 399.712  Positive charged surface: 255.819  Negative charged surface: 143.893  Volume: 201.625
  Hydrophobic surface: 330.885  Hydrophilic surface: 68.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02901896
PUBCHEM-ZINC02565794