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PUBCHEM-ZINC05286114

 MMsINC code: MMs03233521
Type: Neutral
Formula: C10H14N4O
SMILES:   O(C(c1nccn1C)c1nccn1C)C
InChI:   InChI=1/C10H14N4O/c1-13-6-4-11-9(13)8(15-3)10-12-5-7-14(10)2/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: 0.07092  SlogP: 1.7033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440616  Sterimol/B1: 2.08675  Sterimol/B2: 2.82459  Sterimol/B3: 5.91483
  Sterimol/B4: 6.35725  Sterimol/L: 10.5864 
 
 Surface and Volume Properties
  Accessible surface: 421.645  Positive charged surface: 351.337  Negative charged surface: 70.3084  Volume: 209.25
  Hydrophobic surface: 351.337  Hydrophilic surface: 70.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.