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IBS-ZINC06664723

 MMsINC code: MMs01963855
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1n2nc(C)c(c2NC(=C1)CC)-c1ccccc1
InChI:   InChI=1/C15H15N3O/c1-3-12-9-13(19)18-15(16-12)14(10(2)17-18)11-7-5-4-6-8-11/h4-9,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.87907  SlogP: 3.21812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106453  Sterimol/B1: 2.44167  Sterimol/B2: 3.04467  Sterimol/B3: 4.53837
  Sterimol/B4: 6.94752  Sterimol/L: 11.8931 
 
 Surface and Volume Properties
  Accessible surface: 488.199  Positive charged surface: 281.996  Negative charged surface: 206.203  Volume: 252
  Hydrophobic surface: 387.566  Hydrophilic surface: 100.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.