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KEYORGANICS-ZINC01394998

 MMsINC code: MMs02102443
Type: Neutral
Formula: C13H13ClN4O2
SMILES:   Clc1nc(nc(Nc2cc(ccc2)C(OCC)=O)c1)N
InChI:   InChI=1/C13H13ClN4O2/c1-2-20-12(19)8-4-3-5-9(6-8)16-11-7-10(14)17-13(15)18-11/h3-7H,2H2,1H3,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.726 g/mol  logS: -4.29643  SlogP: 2.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320293  Sterimol/B1: 2.72567  Sterimol/B2: 3.53375  Sterimol/B3: 3.78623
  Sterimol/B4: 4.60986  Sterimol/L: 17.8253 
 
 Surface and Volume Properties
  Accessible surface: 533.756  Positive charged surface: 308.051  Negative charged surface: 225.705  Volume: 258.75
  Hydrophobic surface: 341.103  Hydrophilic surface: 192.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.