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PUBCHEM-ZINC05504364

 MMsINC code: MMs03290841
Type: Neutral
Formula: C13H16N6O
SMILES:   OC(c1nccn1C)(c1nccn1C)c1nccn1C
InChI:   InChI=1/C13H16N6O/c1-17-7-4-14-10(17)13(20,11-15-5-8-18(11)2)12-16-6-9-19(12)3/h4-9,20H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.312 g/mol  logS: 0.31815  SlogP: 1.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267811  Sterimol/B1: 2.78556  Sterimol/B2: 4.79873  Sterimol/B3: 5.71672
  Sterimol/B4: 5.96383  Sterimol/L: 11.76 
 
 Surface and Volume Properties
  Accessible surface: 467.423  Positive charged surface: 380.353  Negative charged surface: 87.0703  Volume: 259
  Hydrophobic surface: 375.593  Hydrophilic surface: 91.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.