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CHEMBRIDGE-ZINC02873677

 MMsINC code: MMs00731004
Type: Neutral
Formula: C12H16ClN3O
SMILES:   Clc1ccc(nc1)NC(=O)CN1CCCCC1
InChI:   InChI=1/C12H16ClN3O/c13-10-4-5-11(14-8-10)15-12(17)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.733 g/mol  logS: -2.02642  SlogP: 2.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411878  Sterimol/B1: 3.17008  Sterimol/B2: 3.24842  Sterimol/B3: 3.36256
  Sterimol/B4: 4.47809  Sterimol/L: 15.4146 
 
 Surface and Volume Properties
  Accessible surface: 478.252  Positive charged surface: 330.422  Negative charged surface: 147.83  Volume: 239
  Hydrophobic surface: 424.58  Hydrophilic surface: 53.672
 
 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


MMs00731005
CHEMBRIDGE-ZINC02873677