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IBS-ZINC04904965

 MMsINC code: MMs01907156
Type: Neutral
Formula: C20H15N3O4
SMILES:   O1c2c(OCC1C(=O)N\N=C/1\c3c(N(CC#C)C\1=O)cccc3)cccc2
InChI:   InChI=1/C20H15N3O4/c1-2-11-23-14-8-4-3-7-13(14)18(20(23)25)21-22-19(24)17-12-26-15-9-5-6-10-16(15)27-17/h1,3-10,17H,11-12H2,(H,22,24)/b21-18+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=139.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.357 g/mol  logS: -5.27658  SlogP: 1.32671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299274  Sterimol/B1: 2.46841  Sterimol/B2: 3.44478  Sterimol/B3: 4.90229
  Sterimol/B4: 6.57794  Sterimol/L: 18.6901 
 
 Surface and Volume Properties
  Accessible surface: 618.168  Positive charged surface: 319.08  Negative charged surface: 299.089  Volume: 331.625
  Hydrophobic surface: 468.79  Hydrophilic surface: 149.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.