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MAYBRIDGE-ZINC00133534

 MMsINC code: MMs02137820
Type: Neutral
Formula: C8H7N5O
SMILES:   O=C1N2c3c(NNC2=NN1)cccc3
InChI:   InChI=1/C8H7N5O/c14-8-12-11-7-10-9-5-3-1-2-4-6(5)13(7)8/h1-4,9H,(H,10,11)(H,12,14)

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Potential Energy
Epot(MMFF94)=64.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.178 g/mol  logS: -1.78191  SlogP: 0.4173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154625  Sterimol/B1: 2.2218  Sterimol/B2: 2.25116  Sterimol/B3: 3.98361
  Sterimol/B4: 4.39145  Sterimol/L: 11.0068 
 
 Surface and Volume Properties
  Accessible surface: 349.327  Positive charged surface: 205.929  Negative charged surface: 143.398  Volume: 160.125
  Hydrophobic surface: 160.486  Hydrophilic surface: 188.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.