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ENAMINE-ZINC00521027

 MMsINC code: MMs01232478
Type: Neutral
Formula: C19H13N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C19H13N3O2/c23-17-10-9-12-5-1-2-6-13(12)15(17)11-20-22-18-14-7-3-4-8-16(14)21-19(18)24/h1-11,23H,(H,21,22,24)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.332 g/mol  logS: -5.65856  SlogP: 3.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00100015  Sterimol/B1: 2.11889  Sterimol/B2: 2.16692  Sterimol/B3: 3.31312
  Sterimol/B4: 6.62507  Sterimol/L: 17.4517 
 
 Surface and Volume Properties
  Accessible surface: 543.443  Positive charged surface: 313.336  Negative charged surface: 219.035  Volume: 293
  Hydrophobic surface: 418.529  Hydrophilic surface: 124.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.