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CHEMBLOCK-ZINC04784270

 MMsINC code: MMs00579748
Type: Neutral
Formula: C7H10N6O
SMILES:   O=C1N(NC(C)=C1CC)c1[nH]nnn1
InChI:   InChI=1/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.198 g/mol  logS: -0.99033  SlogP: -0.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060384  Sterimol/B1: 2.20813  Sterimol/B2: 2.5579  Sterimol/B3: 3.52623
  Sterimol/B4: 5.78078  Sterimol/L: 12.0956 
 
 Surface and Volume Properties
  Accessible surface: 380.332  Positive charged surface: 201.27  Negative charged surface: 144.952  Volume: 172
  Hydrophobic surface: 203.582  Hydrophilic surface: 176.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00579749
CHEMBLOCK-ZINC04784270