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NCID-ZINC05430692

 MMsINC code: MMs02460801
Type: Neutral
Formula: C9H9N3O2
SMILES:   o1nc(c2c1cccc2)C/C(=N\O)/N
InChI:   InChI=1/C9H9N3O2/c10-9(11-13)5-7-6-3-1-2-4-8(6)14-12-7/h1-4,13H,5H2,(H2,10,11)

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Potential Energy
Epot(MMFF94)=46.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.19 g/mol  logS: -2.15964  SlogP: 1.11667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179714  Sterimol/B1: 2.52709  Sterimol/B2: 3.42248  Sterimol/B3: 4.41276
  Sterimol/B4: 5.62279  Sterimol/L: 11.6084 
 
 Surface and Volume Properties
  Accessible surface: 383.908  Positive charged surface: 224.511  Negative charged surface: 155.787  Volume: 174.125
  Hydrophobic surface: 227.287  Hydrophilic surface: 156.621
 
 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.