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ASINEX-ZINC03684498

 MMsINC code: MMs00290008
Type: Neutral
Formula: C11H15N3O
SMILES:   O=C1CC(Cc2nc(nc(c12)C)N)(C)C
InChI:   InChI=1/C11H15N3O/c1-6-9-7(14-10(12)13-6)4-11(2,3)5-8(9)15/h4-5H2,1-3H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -2.67958  SlogP: 1.52229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125873  Sterimol/B1: 2.14147  Sterimol/B2: 3.30038  Sterimol/B3: 3.50168
  Sterimol/B4: 6.904  Sterimol/L: 11.4484 
 
 Surface and Volume Properties
  Accessible surface: 402.125  Positive charged surface: 282.659  Negative charged surface: 119.467  Volume: 201.625
  Hydrophobic surface: 238.002  Hydrophilic surface: 164.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.