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PUBCHEM-ZINC06567351

 MMsINC code: MMs03801336
Type: Neutral
Formula: C19H16N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1Cc1oc2c(cc(cc2)C(N)=N)c1
InChI:   InChI=1/C19H16N4O2/c20-18(21)10-1-3-16-12(5-10)7-14(24-16)9-15-8-13-6-11(19(22)23)2-4-17(13)25-15/h1-8H,9H2,(H3,20,21)(H3,22,23)

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Potential Energy
Epot(MMFF94)=65.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -7.29007  SlogP: 3.33791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985118  Sterimol/B1: 3.08645  Sterimol/B2: 3.42429  Sterimol/B3: 5.56049
  Sterimol/B4: 5.74846  Sterimol/L: 18.0579 
 
 Surface and Volume Properties
  Accessible surface: 591.068  Positive charged surface: 341.888  Negative charged surface: 236.872  Volume: 310.25
  Hydrophobic surface: 338.403  Hydrophilic surface: 252.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03801337
PUBCHEM-ZINC06567351