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NCID-ZINC01618802

 MMsINC code: MMs02267448
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=C1N=C(N)C=CN1C=C=CCO
InChI:   InChI=1/C8H9N3O2/c9-7-3-5-11(8(13)10-7)4-1-2-6-12/h2-5,12H,6H2,(H2,9,10,13)/t1-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -0.4648  SlogP: -0.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390433  Sterimol/B1: 2.59085  Sterimol/B2: 3.36443  Sterimol/B3: 3.46255
  Sterimol/B4: 4.40889  Sterimol/L: 12.2435 
 
 Surface and Volume Properties
  Accessible surface: 374.736  Positive charged surface: 258.178  Negative charged surface: 116.558  Volume: 164.25
  Hydrophobic surface: 180.867  Hydrophilic surface: 193.869
 
 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.