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NCID-ZINC01718458

 MMsINC code: MMs02343812
Type: Neutral
Formula: C13H12ClN5O
SMILES:   Clc1nc(NCCO)c2c(n1)n(nc2)-c1ccccc1
InChI:   InChI=1/C13H12ClN5O/c14-13-17-11(15-6-7-20)10-8-16-19(12(10)18-13)9-4-2-1-3-5-9/h1-5,8,20H,6-7H2,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.726 g/mol  logS: -4.29404  SlogP: 1.8731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197615  Sterimol/B1: 2.7125  Sterimol/B2: 2.87907  Sterimol/B3: 3.95996
  Sterimol/B4: 5.98508  Sterimol/L: 16.1171 
 
 Surface and Volume Properties
  Accessible surface: 516.91  Positive charged surface: 299.073  Negative charged surface: 211.813  Volume: 255
  Hydrophobic surface: 409.416  Hydrophilic surface: 107.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.