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PUBCHEM-ZINC05927064

 MMsINC code: MMs03447258
Type: Neutral
Formula: C18H14N4O2
SMILES:   Oc1[nH]c2c(cccc2)c1N=NC(=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H14N4O2/c1-22-10-13(11-6-3-5-9-15(11)22)17(23)21-20-16-12-7-2-4-8-14(12)19-18(16)24/h2-10,19,24H,1H3/b21-20+

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Potential Energy
Epot(MMFF94)=86.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.336 g/mol  logS: -4.03215  SlogP: 4.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00292973  Sterimol/B1: 2.1921  Sterimol/B2: 2.20533  Sterimol/B3: 2.51777
  Sterimol/B4: 7.70179  Sterimol/L: 17.9601 
 
 Surface and Volume Properties
  Accessible surface: 566.286  Positive charged surface: 311.848  Negative charged surface: 242.69  Volume: 297.75
  Hydrophobic surface: 446.416  Hydrophilic surface: 119.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.