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PUBCHEM-ZINC06503175

 MMsINC code: MMs03772420
Type: Neutral
Formula: C18H17N4O2+
SMILES:   Oc1ccc(cc1)C(=O)NNC(=C)c1ccc(-[n+]2cc[nH]c2)cc1
InChI:   InChI=1/C18H16N4O2/c1-13(20-21-18(24)15-4-8-17(23)9-5-15)14-2-6-16(7-3-14)22-11-10-19-12-22/h2-12,20H,1H2,(H2,21,23,24)/p+1

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Potential Energy
Epot(MMFF94)=122.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.36 g/mol  logS: -3.49373  SlogP: 1.9023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000642681  Sterimol/B1: 2.14328  Sterimol/B2: 2.1638  Sterimol/B3: 2.2943
  Sterimol/B4: 6.30444  Sterimol/L: 20.3106 
 
 Surface and Volume Properties
  Accessible surface: 584.193  Positive charged surface: 358.251  Negative charged surface: 225.942  Volume: 304.625
  Hydrophobic surface: 334.952  Hydrophilic surface: 249.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.