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IBS-ZINC05209769

 MMsINC code: MMs01931307
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1n2nc(cc2NC(=C1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C15H15N3O/c1-3-12-8-15(19)18-14(16-12)9-13(17-18)11-6-4-10(2)5-7-11/h4-9,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -4.0084  SlogP: 3.21812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172276  Sterimol/B1: 2.15408  Sterimol/B2: 2.8307  Sterimol/B3: 3.53219
  Sterimol/B4: 5.87711  Sterimol/L: 16.5827 
 
 Surface and Volume Properties
  Accessible surface: 503.817  Positive charged surface: 284.204  Negative charged surface: 219.613  Volume: 251
  Hydrophobic surface: 388.288  Hydrophilic surface: 115.529
 
 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.