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PUBCHEM-ZINC06523763

 MMsINC code: MMs03781821
Type: Neutral
Formula: C13H10N4O
SMILES:   O=C1C=CN(c2nc(ncc12)-c1ccncc1)C
InChI:   InChI=1/C13H10N4O/c1-17-7-4-11(18)10-8-15-12(16-13(10)17)9-2-5-14-6-3-9/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=40.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.25 g/mol  logS: -2.68025  SlogP: 1.6848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00583608  Sterimol/B1: 2.09895  Sterimol/B2: 2.37241  Sterimol/B3: 2.37768
  Sterimol/B4: 7.23322  Sterimol/L: 13.5153 
 
 Surface and Volume Properties
  Accessible surface: 431.846  Positive charged surface: 304.226  Negative charged surface: 122.085  Volume: 224.875
  Hydrophobic surface: 348.1  Hydrophilic surface: 83.746
 
 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.