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PUBCHEM-ZINC05819276

 MMsINC code: MMs03398388
Type: Neutral
Formula: C19H17N3O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H17N3O2/c23-19(24)16-10-15-18(21-11-20-15)17(22-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,16-17,22H,10H2,(H,20,21)(H,23,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.40943  SlogP: 2.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824504  Sterimol/B1: 2.98379  Sterimol/B2: 4.69109  Sterimol/B3: 5.47781
  Sterimol/B4: 5.70167  Sterimol/L: 15.0264 
 
 Surface and Volume Properties
  Accessible surface: 550.928  Positive charged surface: 324.467  Negative charged surface: 215.64  Volume: 301.25
  Hydrophobic surface: 402.981  Hydrophilic surface: 147.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.