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ASINEX-ZINC00049349

 MMsINC code: MMs00064676
Type: Neutral
Formula: C17H17N3O
SMILES:   O=C(NC(C)c1ccccc1)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C17H17N3O/c1-12(14-8-4-3-5-9-14)19-17(21)16-13(2)18-15-10-6-7-11-20(15)16/h3-12H,1-2H3,(H,19,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.32327  SlogP: 3.27552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144661  Sterimol/B1: 2.20155  Sterimol/B2: 3.77913  Sterimol/B3: 4.9176
  Sterimol/B4: 7.81118  Sterimol/L: 15.0374 
 
 Surface and Volume Properties
  Accessible surface: 534.872  Positive charged surface: 295.12  Negative charged surface: 239.752  Volume: 280.125
  Hydrophobic surface: 467.496  Hydrophilic surface: 67.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.