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ASINEX-ZINC04945324

 MMsINC code: MMs00410276
Type: Neutral
Formula: C11H15N3O
SMILES:   OCCn1c2c(nc1CC)cc(N)cc2
InChI:   InChI=1/C11H15N3O/c1-2-11-13-9-7-8(12)3-4-10(9)14(11)5-6-15/h3-4,7,15H,2,5-6,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.41099  SlogP: 1.43957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729468  Sterimol/B1: 2.1605  Sterimol/B2: 2.4274  Sterimol/B3: 3.63667
  Sterimol/B4: 6.42475  Sterimol/L: 12.2399 
 
 Surface and Volume Properties
  Accessible surface: 416.758  Positive charged surface: 293.072  Negative charged surface: 123.685  Volume: 208
  Hydrophobic surface: 253.968  Hydrophilic surface: 162.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.