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PUBCHEM-ZINC00656736

 MMsINC code: MMs02721713
Type: Neutral
Formula: C20H17N5O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1\C=C(\C(=O)NCc1ccncc1)/C#N
InChI:   InChI=1/C20H17N5O2/c1-27-18-4-2-15(3-5-18)19-17(13-24-25-19)10-16(11-21)20(26)23-12-14-6-8-22-9-7-14/h2-10,13H,12H2,1H3,(H,23,26)(H,24,25)/b16-10+

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Potential Energy
Epot(MMFF94)=91.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -3.81515  SlogP: 2.97008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344584  Sterimol/B1: 2.22853  Sterimol/B2: 3.52839  Sterimol/B3: 3.78421
  Sterimol/B4: 9.85629  Sterimol/L: 18.0765 
 
 Surface and Volume Properties
  Accessible surface: 636.751  Positive charged surface: 409.841  Negative charged surface: 226.91  Volume: 343.25
  Hydrophobic surface: 424.319  Hydrophilic surface: 212.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.