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NCID-ZINC06004630

 MMsINC code: MMs02515482
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1ccccc1OC/C(/N=C/c1cccnc1)=N\NC(=O)c1ccncc1
InChI:   InChI=1/C20H16ClN5O2/c21-17-5-1-2-6-18(17)28-14-19(24-13-15-4-3-9-23-12-15)25-26-20(27)16-7-10-22-11-8-16/h1-13H,14H2,(H,26,27)/b24-13+,25-19-

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Potential Energy
Epot(MMFF94)=131.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -4.08296  SlogP: 3.3714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00287044  Sterimol/B1: 2.33305  Sterimol/B2: 2.41124  Sterimol/B3: 5.74331
  Sterimol/B4: 8.79168  Sterimol/L: 17.4059 
 
 Surface and Volume Properties
  Accessible surface: 666.031  Positive charged surface: 397.821  Negative charged surface: 268.21  Volume: 356.625
  Hydrophobic surface: 553.292  Hydrophilic surface: 112.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.