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PUBCHEM-ZINC00512976

 MMsINC code: MMs02696686
Type: Neutral
Formula: C12H17N3O
SMILES:   OCC(Nc1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C12H17N3O/c1-3-9(8-16)13-12-14-10-6-4-5-7-11(10)15(12)2/h4-7,9,16H,3,8H2,1-2H3,(H,13,14)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -2.42323  SlogP: 2.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146648  Sterimol/B1: 2.25803  Sterimol/B2: 3.80337  Sterimol/B3: 5.03995
  Sterimol/B4: 6.1477  Sterimol/L: 12.9718 
 
 Surface and Volume Properties
  Accessible surface: 458.467  Positive charged surface: 332.615  Negative charged surface: 125.852  Volume: 226.75
  Hydrophobic surface: 362.458  Hydrophilic surface: 96.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.