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ACROSORGANICS-ZINC00085326

 MMsINC code: MMs00003866
Type: Neutral
Formula: C8H9N5O
SMILES:   O=C1NC(=Nc2nc(C)c(nc12)C)N
InChI:   InChI=1/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)

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Potential Energy
Epot(MMFF94)=28.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.194 g/mol  logS: -0.71334  SlogP: -0.21696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163942  Sterimol/B1: 2.51211  Sterimol/B2: 2.51387  Sterimol/B3: 3.30605
  Sterimol/B4: 5.30136  Sterimol/L: 11.6055 
 
 Surface and Volume Properties
  Accessible surface: 369.409  Positive charged surface: 244.353  Negative charged surface: 125.055  Volume: 168.75
  Hydrophobic surface: 159.887  Hydrophilic surface: 209.522
 
 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.