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KEYORGANICS-ZINC01397488

 MMsINC code: MMs02104093
Type: Neutral
Formula: C13H11N3O2
SMILES:   o1nc2c(c1)c(nnc2C)-c1ccc(OC)cc1
InChI:   InChI=1/C13H11N3O2/c1-8-12-11(7-18-16-12)13(15-14-8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=102.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.37154  SlogP: 2.60182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239387  Sterimol/B1: 2.50207  Sterimol/B2: 3.03333  Sterimol/B3: 3.57929
  Sterimol/B4: 5.02903  Sterimol/L: 15.1136 
 
 Surface and Volume Properties
  Accessible surface: 449.784  Positive charged surface: 243.967  Negative charged surface: 195.535  Volume: 223.25
  Hydrophobic surface: 367.584  Hydrophilic surface: 82.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.