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PUBCHEM-ZINC00181699

 MMsINC code: MMs02637036
Type: Neutral
Formula: C19H17N3O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)N\N=C\c2ccccc2OC)c1C
InChI:   InChI=1/C19H17N3O3/c1-13-17(18(22-25-13)14-8-4-3-5-9-14)19(23)21-20-12-15-10-6-7-11-16(15)24-2/h3-12H,1-2H3,(H,21,23)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.94345  SlogP: 3.42252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137384  Sterimol/B1: 2.25877  Sterimol/B2: 4.48458  Sterimol/B3: 4.9202
  Sterimol/B4: 10.2566  Sterimol/L: 15.6678 
 
 Surface and Volume Properties
  Accessible surface: 604.268  Positive charged surface: 351.732  Negative charged surface: 252.535  Volume: 323
  Hydrophobic surface: 520.148  Hydrophilic surface: 84.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.