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PUBCHEM-ZINC00512975

 MMsINC code: MMs02696685
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.582 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: 0.14701  Sterimol/B1: 2.25361  Sterimol/B2: 3.84992  Sterimol/B3: 5.03255
  Sterimol/B4: 6.16089  Sterimol/L: 12.9757 
 
 Surface and Volume Properties
  Accessible surface: 459.444  Positive charged surface: 334.871  Negative charged surface: 124.573  Volume: 227.375
  Hydrophobic surface: 364.91  Hydrophilic surface: 94.534
 
 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.