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NCID-ZINC00391707

 MMsINC code: MMs02214774
Type: Neutral
Formula: C8H10N4O
SMILES:   O(C(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H10N4O/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -2.488  SlogP: 1.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088986  Sterimol/B1: 2.13394  Sterimol/B2: 4.33865  Sterimol/B3: 4.35781
  Sterimol/B4: 4.4551  Sterimol/L: 11.5519 
 
 Surface and Volume Properties
  Accessible surface: 378.299  Positive charged surface: 291.189  Negative charged surface: 87.1101  Volume: 165.125
  Hydrophobic surface: 213.131  Hydrophilic surface: 165.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.