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IBS-ZINC05347840

 MMsINC code: MMs01942733
Type: Neutral
Formula: C8H10N6O
SMILES:   O=C(NNc1ncnc2n(ncc12)C)C
InChI:   InChI=1/C8H10N6O/c1-5(15)12-13-7-6-3-11-14(2)8(6)10-4-9-7/h3-4H,1-2H3,(H,12,15)(H,9,10,13)

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Potential Energy
Epot(MMFF94)=48.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.209 g/mol  logS: -1.44697  SlogP: 0.1855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109195  Sterimol/B1: 2.37497  Sterimol/B2: 2.51356  Sterimol/B3: 4.23704
  Sterimol/B4: 4.70228  Sterimol/L: 14.1273 
 
 Surface and Volume Properties
  Accessible surface: 409.324  Positive charged surface: 302.681  Negative charged surface: 100.557  Volume: 186.125
  Hydrophobic surface: 255.349  Hydrophilic surface: 153.975
 
 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.