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NCID-ZINC01695389

 MMsINC code: MMs02326383
Type: Neutral
Formula: C7H8N4O
SMILES:   O(C)c1nnc(c2[nH]cnc12)C
InChI:   InChI=1/C7H8N4O/c1-4-5-6(9-3-8-5)7(12-2)11-10-4/h3H,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -1.21429  SlogP: 0.66992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264397  Sterimol/B1: 2.3758  Sterimol/B2: 2.44031  Sterimol/B3: 2.51199
  Sterimol/B4: 6.76802  Sterimol/L: 10.7536 
 
 Surface and Volume Properties
  Accessible surface: 344.278  Positive charged surface: 253.975  Negative charged surface: 90.3027  Volume: 150.125
  Hydrophobic surface: 246.037  Hydrophilic surface: 98.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.