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CHEMBRIDGE-ZINC02906745

 MMsINC code: MMs00740435
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(N2NC(=C)\C(=C/c3c(nn(c3O)-c3ccccc3)C)\C2=O)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-18(20(27)25(23-13)16-6-4-3-5-7-16)12-19-14(2)24-26(21(19)28)17-10-8-15(22)9-11-17/h3-12,24,27H,2H2,1H3/b19-12+

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Potential Energy
Epot(MMFF94)=160.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.3231  SlogP: 3.98822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460042  Sterimol/B1: 2.11419  Sterimol/B2: 2.49571  Sterimol/B3: 4.54333
  Sterimol/B4: 8.91993  Sterimol/L: 20.0969 
 
 Surface and Volume Properties
  Accessible surface: 637.95  Positive charged surface: 319.889  Negative charged surface: 318.061  Volume: 358.375
  Hydrophobic surface: 523.897  Hydrophilic surface: 114.053
 
 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.