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COMGENEX-ZINC00112709

 MMsINC code: MMs01120507
Type: Neutral
Formula: C13H14ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCNCC1
InChI:   InChI=1/C13H14ClN3O/c14-11-3-1-9(2-4-11)12-16-13(18-17-12)10-5-7-15-8-6-10/h1-4,10,15H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.728 g/mol  logS: -4.14693  SlogP: 2.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642794  Sterimol/B1: 2.50738  Sterimol/B2: 3.61368  Sterimol/B3: 3.63553
  Sterimol/B4: 5.13203  Sterimol/L: 16.296 
 
 Surface and Volume Properties
  Accessible surface: 481.831  Positive charged surface: 285.063  Negative charged surface: 196.768  Volume: 243.875
  Hydrophobic surface: 409.1  Hydrophilic surface: 72.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01120508
COMGENEX-ZINC00112709