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PUBCHEM-ZINC06584765

 MMsINC code: MMs03809496
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=C1N=C(N)C=CN1C\C=C\CO
InChI:   InChI=1/C8H11N3O2/c9-7-3-5-11(8(13)10-7)4-1-2-6-12/h1-3,5,12H,4,6H2,(H2,9,10,13)/b2-1+

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Potential Energy
Epot(MMFF94)=-0.518801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.8111  SlogP: -0.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103804  Sterimol/B1: 2.47724  Sterimol/B2: 3.09281  Sterimol/B3: 4.08775
  Sterimol/B4: 4.2293  Sterimol/L: 12.4206 
 
 Surface and Volume Properties
  Accessible surface: 384.622  Positive charged surface: 261.368  Negative charged surface: 123.254  Volume: 171.625
  Hydrophobic surface: 158.231  Hydrophilic surface: 226.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.