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FDA-ZINC00039708

 MMsINC code: MMs01725043
Type: Neutral
Formula: C8H10N6
SMILES:   n1nc(NN)c2c(cccc2)c1NN
InChI:   InChI=1/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=112.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -2.02158  SlogP: 0.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741554  Sterimol/B1: 2.11985  Sterimol/B2: 2.16864  Sterimol/B3: 2.42504
  Sterimol/B4: 6.93677  Sterimol/L: 11.3708 
 
 Surface and Volume Properties
  Accessible surface: 376.358  Positive charged surface: 223.37  Negative charged surface: 141.917  Volume: 172.625
  Hydrophobic surface: 148.401  Hydrophilic surface: 227.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.