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NCID-ZINC01724921

 MMsINC code: MMs02348844
Type: Neutral
Formula: C8H10N4O
SMILES:   O=C1NN(c2nc(C)c(nc12)C)C
InChI:   InChI=1/C8H10N4O/c1-4-5(2)10-7-6(9-4)8(13)11-12(7)3/h1-3H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -0.05692  SlogP: 0.18804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303548  Sterimol/B1: 2.51209  Sterimol/B2: 2.51367  Sterimol/B3: 3.88087
  Sterimol/B4: 5.17478  Sterimol/L: 10.6817 
 
 Surface and Volume Properties
  Accessible surface: 368.014  Positive charged surface: 263.186  Negative charged surface: 104.828  Volume: 168
  Hydrophobic surface: 244.019  Hydrophilic surface: 123.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.