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PUBCHEM-ZINC05599768

 MMsINC code: MMs03319824
Type: Neutral
Formula: C8H10N8O
SMILES:   O=C(Nc1[nH]nnn1)c1nc(N(C)C)cnc1
InChI:   InChI=1/C8H10N8O/c1-16(2)6-4-9-3-5(10-6)7(17)11-8-12-14-15-13-8/h3-4H,1-2H3,(H2,11,12,13,14,15,17)

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Potential Energy
Epot(MMFF94)=60.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.223 g/mol  logS: 0.2175  SlogP: -0.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116026  Sterimol/B1: 2.13825  Sterimol/B2: 2.60698  Sterimol/B3: 3.84141
  Sterimol/B4: 5.0676  Sterimol/L: 13.8986 
 
 Surface and Volume Properties
  Accessible surface: 426.426  Positive charged surface: 295.789  Negative charged surface: 96.6478  Volume: 201.25
  Hydrophobic surface: 247.996  Hydrophilic surface: 178.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03319825
PUBCHEM-ZINC05599768