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PUBCHEM-ZINC01437944

 MMsINC code: MMs02805672
Type: Neutral
Formula: C8H10N4O2
SMILES:   Oc1ccc(O)c(C(N)=N)c1C(N)=N
InChI:   InChI=1/C8H10N4O2/c9-7(10)5-3(13)1-2-4(14)6(5)8(11)12/h1-2,13-14H,(H3,9,10)(H3,11,12)

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Potential Energy
Epot(MMFF94)=42.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -1.56674  SlogP: -0.33406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203896  Sterimol/B1: 3.20763  Sterimol/B2: 3.43891  Sterimol/B3: 3.73723
  Sterimol/B4: 5.29126  Sterimol/L: 9.16105 
 
 Surface and Volume Properties
  Accessible surface: 382.526  Positive charged surface: 257.232  Negative charged surface: 125.295  Volume: 172.375
  Hydrophobic surface: 94.3167  Hydrophilic surface: 288.2093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02805673
PUBCHEM-ZINC01437944