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IBS-ZINC05207846

 MMsINC code: MMs01930733
Type: Neutral
Formula: C19H17N3O
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C19H17N3O/c1-12-7-9-13(10-8-12)15-11-16(23)20-19-17(15)18(21-22-19)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3,(H2,20,21,22,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -4.91162  SlogP: 3.85922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185145  Sterimol/B1: 2.53199  Sterimol/B2: 3.03631  Sterimol/B3: 5.00649
  Sterimol/B4: 6.53113  Sterimol/L: 12.5034 
 
 Surface and Volume Properties
  Accessible surface: 496.044  Positive charged surface: 311.589  Negative charged surface: 184.456  Volume: 293.125
  Hydrophobic surface: 358.227  Hydrophilic surface: 137.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.