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PUBCHEM-ZINC05480997

 MMsINC code: MMs03281661
Type: Neutral
Formula: C20H17N3O3
SMILES:   Oc1c2c(ccc1C(=O)N\N=C\c1ccc(NC(=O)C)cc1)cccc2
InChI:   InChI=1/C20H17N3O3/c1-13(24)22-16-9-6-14(7-10-16)12-21-23-20(26)18-11-8-15-4-2-3-5-17(15)19(18)25/h2-12,25H,1H3,(H,22,24)(H,23,26)/b21-12+

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Potential Energy
Epot(MMFF94)=122.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.26353  SlogP: 3.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00295307  Sterimol/B1: 2.5053  Sterimol/B2: 2.51777  Sterimol/B3: 2.88613
  Sterimol/B4: 5.93997  Sterimol/L: 21.6415 
 
 Surface and Volume Properties
  Accessible surface: 626.748  Positive charged surface: 358.876  Negative charged surface: 257.65  Volume: 327.625
  Hydrophobic surface: 467.78  Hydrophilic surface: 158.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.