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IBS-ZINC05451536

 MMsINC code: MMs01948286
Type: Neutral
Formula: C15H15N3O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccccc1C)C
InChI:   InChI=1/C15H15N3O2/c1-8-5-3-4-6-10(8)11-7-12(19)18-14-13(11)15(20)17-9(2)16-14/h3-6,11H,7H2,1-2H3,(H2,16,17,18,19,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.41949  SlogP: 1.35832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260687  Sterimol/B1: 2.37954  Sterimol/B2: 3.62805  Sterimol/B3: 5.268
  Sterimol/B4: 7.016  Sterimol/L: 12.7731 
 
 Surface and Volume Properties
  Accessible surface: 467.613  Positive charged surface: 281.01  Negative charged surface: 186.602  Volume: 251.125
  Hydrophobic surface: 317.945  Hydrophilic surface: 149.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.