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MAYBRIDGE-ZINC00123977

 MMsINC code: MMs02135827
Type: Neutral
Formula: C19H13N3O2
SMILES:   o1nc(cc1-c1n(ncc1)C(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H13N3O2/c23-19(15-9-5-2-6-10-15)22-17(11-12-20-22)18-13-16(21-24-18)14-7-3-1-4-8-14/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.332 g/mol  logS: -5.27565  SlogP: 3.8936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00098303  Sterimol/B1: 2.183  Sterimol/B2: 2.31888  Sterimol/B3: 4.05223
  Sterimol/B4: 6.35587  Sterimol/L: 18.4337 
 
 Surface and Volume Properties
  Accessible surface: 558.899  Positive charged surface: 298.916  Negative charged surface: 259.984  Volume: 297.5
  Hydrophobic surface: 499.432  Hydrophilic surface: 59.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.