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PUBCHEM-ZINC05490868

 MMsINC code: MMs03285400
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(C=1C(=O)N=C(NC=1C)N)c1cc(ccc1)C
InChI:   InChI=1/C12H13N3O2/c1-7-4-3-5-9(6-7)17-10-8(2)14-12(13)15-11(10)16/h3-6H,1-2H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=35.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -3.21263  SlogP: 1.04982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744249  Sterimol/B1: 3.28262  Sterimol/B2: 3.63563  Sterimol/B3: 4.19113
  Sterimol/B4: 4.27198  Sterimol/L: 13.8875 
 
 Surface and Volume Properties
  Accessible surface: 446.792  Positive charged surface: 273.991  Negative charged surface: 172.801  Volume: 218.5
  Hydrophobic surface: 292.875  Hydrophilic surface: 153.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.