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MAYBRIDGE-ZINC00090322

 MMsINC code: MMs02130151
Type: Neutral
Formula: C8H10N4O
SMILES:   Oc1nc(nc(c1)CCC)NC#N
InChI:   InChI=1/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)10-5-9/h4H,2-3H2,1H3,(H2,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -2.09896  SlogP: 1.02765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449061  Sterimol/B1: 2.78207  Sterimol/B2: 3.19732  Sterimol/B3: 3.55896
  Sterimol/B4: 4.95889  Sterimol/L: 12.7153 
 
 Surface and Volume Properties
  Accessible surface: 391.56  Positive charged surface: 258.066  Negative charged surface: 133.495  Volume: 170.375
  Hydrophobic surface: 164.069  Hydrophilic surface: 227.491
 
 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.