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PUBCHEM-ZINC06845743

MMsINC code: MMs03873414

Type: Neutral
Formula: C19H17N3O2
SMILES:   O(CC)c1ccccc1NC(=O)c1cnc(nc1)-c1ccccc1
InChI:   InChI=1/C19H17N3O2/c1-2-24-17-11-7-6-10-16(17)22-19(23)15-12-20-18(21-13-15)14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -5.32098  SlogP: 3.7946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118879  Sterimol/B1: 2.16962  Sterimol/B2: 2.38561  Sterimol/B3: 3.02479
  Sterimol/B4: 8.85268  Sterimol/L: 18.0649 
 
 Surface and Volume Properties
  Accessible surface: 601.142  Positive charged surface: 387.651  Negative charged surface: 207.927  Volume: 311.25
  Hydrophobic surface: 516.71  Hydrophilic surface: 84.432
 
 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.