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NANOSIN-ZINC01509462

 MMsINC code: MMs02196278
Type: Neutral
Formula: C13H13ClN2
SMILES:   Clc1ccc(cc1)-c1nc2n(c1)CCCC2
InChI:   InChI=1/C13H13ClN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h4-7,9H,1-3,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.714 g/mol  logS: -3.43181  SlogP: 3.80617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235415  Sterimol/B1: 2.63407  Sterimol/B2: 2.90901  Sterimol/B3: 2.98024
  Sterimol/B4: 5.05551  Sterimol/L: 14.9249 
 
 Surface and Volume Properties
  Accessible surface: 443.672  Positive charged surface: 266.747  Negative charged surface: 176.925  Volume: 225.25
  Hydrophobic surface: 418.548  Hydrophilic surface: 25.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02196279
NANOSIN-ZINC01509462