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ENAMINE-ZINC04863949

 MMsINC code: MMs01558596
Type: Neutral
Formula: C18H16N4O2
SMILES:   OC(=O)c1ccc(N\N=C(\C)/c2ccc(-n3ccnc3)cc2)cc1
InChI:   InChI=1/C18H16N4O2/c1-13(20-21-16-6-2-15(3-7-16)18(23)24)14-4-8-17(9-5-14)22-11-10-19-12-22/h2-12,21H,1H3,(H,23,24)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -3.60456  SlogP: 3.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00182815  Sterimol/B1: 1.969  Sterimol/B2: 2.10457  Sterimol/B3: 2.51228
  Sterimol/B4: 7.81973  Sterimol/L: 19.6261 
 
 Surface and Volume Properties
  Accessible surface: 576.627  Positive charged surface: 331.933  Negative charged surface: 244.694  Volume: 305.25
  Hydrophobic surface: 420.575  Hydrophilic surface: 156.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01558597
ENAMINE-ZINC04863949