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CHEMBRIDGE-ZINC00944367

 MMsINC code: MMs00646756
Type: Neutral
Formula: C21H18N6O2
SMILES:   O(C)c1ccc(NC(=O)C=2C(n3ncnc3NC=2C)c2ccc(cc2)C#N)cc1
InChI:   InChI=1/C21H18N6O2/c1-13-18(20(28)26-16-7-9-17(29-2)10-8-16)19(27-21(25-13)23-12-24-27)15-5-3-14(11-22)4-6-15/h3-10,12,19H,1-2H3,(H,26,28)(H,23,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=104.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.415 g/mol  logS: -5.17839  SlogP: 3.18148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121313  Sterimol/B1: 2.43684  Sterimol/B2: 3.09844  Sterimol/B3: 5.13767
  Sterimol/B4: 10.9576  Sterimol/L: 17.9691 
 
 Surface and Volume Properties
  Accessible surface: 640.99  Positive charged surface: 400.627  Negative charged surface: 240.363  Volume: 358.875
  Hydrophobic surface: 417.918  Hydrophilic surface: 223.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.