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CHEMDIV-ZINC06901876

 MMsINC code: MMs01059566
Type: Neutral
Formula: C18H13ClN4O
SMILES:   Clc1ccc(cc1)-c1noc2ncnc(Nc3cc(ccc3)C)c12
InChI:   InChI=1/C18H13ClN4O/c1-11-3-2-4-14(9-11)22-17-15-16(12-5-7-13(19)8-6-12)23-24-18(15)21-10-20-17/h2-10H,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.782 g/mol  logS: -7.08024  SlogP: 4.99022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571802  Sterimol/B1: 2.5268  Sterimol/B2: 3.63545  Sterimol/B3: 4.43789
  Sterimol/B4: 8.69064  Sterimol/L: 13.2687 
 
 Surface and Volume Properties
  Accessible surface: 544.512  Positive charged surface: 270.697  Negative charged surface: 268.85  Volume: 300.75
  Hydrophobic surface: 437.94  Hydrophilic surface: 106.572
 
 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: no related molecules available.