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MAYBRIDGE-ZINC03153708

 MMsINC code: MMs02161775
Type: Neutral
Formula: C18H17ClN4O2
SMILES:   Clc1ccccc1-c1noc(C)c1NC(=O)NCCc1ccncc1
InChI:   InChI=1/C18H17ClN4O2/c1-12-16(17(23-25-12)14-4-2-3-5-15(14)19)22-18(24)21-11-8-13-6-9-20-10-7-13/h2-7,9-10H,8,11H2,1H3,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.813 g/mol  logS: -4.08863  SlogP: 4.06259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483291  Sterimol/B1: 2.27701  Sterimol/B2: 3.26975  Sterimol/B3: 3.45816
  Sterimol/B4: 10.2291  Sterimol/L: 16.7591 
 
 Surface and Volume Properties
  Accessible surface: 615.13  Positive charged surface: 364.504  Negative charged surface: 250.627  Volume: 326.375
  Hydrophobic surface: 526.59  Hydrophilic surface: 88.54
 
 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.