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PUBCHEM-ZINC00970338

 MMsINC code: MMs02746456
Type: Neutral
Formula: C11H14N6O
SMILES:   [O-][n+]1cc(ncc1)-c1n2CC(CNc2nn1)(C)C
InChI:   InChI=1/C11H14N6O/c1-11(2)6-13-10-15-14-9(17(10)7-11)8-5-16(18)4-3-12-8/h3-5H,6-7H2,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.274 g/mol  logS: -1.50121  SlogP: 0.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780035  Sterimol/B1: 2.02813  Sterimol/B2: 3.95262  Sterimol/B3: 4.82433
  Sterimol/B4: 5.06499  Sterimol/L: 13.211 
 
 Surface and Volume Properties
  Accessible surface: 440.137  Positive charged surface: 275.853  Negative charged surface: 164.283  Volume: 224.5
  Hydrophobic surface: 266.841  Hydrophilic surface: 173.296
 
 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.