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CHEMBLOCK-ZINC03088062

 MMsINC code: MMs00535875
Type: Neutral
Formula: C21H21ClN4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)COc1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C21H21ClN4O2/c1-14-9-10-18(11-15(14)2)28-13-20(27)24-23-12-19-16(3)25-26(21(19)22)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,27)/b23-12+

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Potential Energy
Epot(MMFF94)=140.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.878 g/mol  logS: -6.07566  SlogP: 3.98006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782026  Sterimol/B1: 2.76943  Sterimol/B2: 2.78446  Sterimol/B3: 5.53828
  Sterimol/B4: 5.73631  Sterimol/L: 21.7275 
 
 Surface and Volume Properties
  Accessible surface: 706.43  Positive charged surface: 390.84  Negative charged surface: 315.59  Volume: 376.125
  Hydrophobic surface: 605.874  Hydrophilic surface: 100.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.