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PUBCHEM-ZINC06564538

 MMsINC code: MMs03798871
Type: Neutral
Formula: C13H16ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCCC
InChI:   InChI=1/C13H16ClN3/c1-2-7-15-8-11-9-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.745 g/mol  logS: -3.21987  SlogP: 3.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693198  Sterimol/B1: 2.81351  Sterimol/B2: 3.05013  Sterimol/B3: 5.59969
  Sterimol/B4: 6.65731  Sterimol/L: 12.7247 
 
 Surface and Volume Properties
  Accessible surface: 478.295  Positive charged surface: 291.005  Negative charged surface: 187.29  Volume: 246.75
  Hydrophobic surface: 374.96  Hydrophilic surface: 103.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03798872
PUBCHEM-ZINC06564538