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IBS-ZINC06664731

 MMsINC code: MMs01963857
Type: Neutral
Formula: C20H17N3O3
SMILES:   O(C)c1cc(ccc1)C1C2=C(NC(=O)C1)N=C(NC2=O)c1ccccc1
InChI:   InChI=1/C20H17N3O3/c1-26-14-9-5-8-13(10-14)15-11-16(24)21-19-17(15)20(25)23-18(22-19)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3,(H2,21,22,23,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -4.75649  SlogP: 2.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109296  Sterimol/B1: 2.12554  Sterimol/B2: 3.87968  Sterimol/B3: 4.69171
  Sterimol/B4: 8.15492  Sterimol/L: 17.2883 
 
 Surface and Volume Properties
  Accessible surface: 576.325  Positive charged surface: 356.082  Negative charged surface: 220.243  Volume: 318.875
  Hydrophobic surface: 425.791  Hydrophilic surface: 150.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.