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NCID-ZINC01650521

 MMsINC code: MMs02290187
Type: Neutral
Formula: C20H18N4O2
SMILES:   O(C)c1ccc(cc1)\C=C/1\N=C2N(C\1=O)C(=N)CN2Cc1ccccc1
InChI:   InChI=1/C20H18N4O2/c1-26-16-9-7-14(8-10-16)11-17-19(25)24-18(21)13-23(20(24)22-17)12-15-5-3-2-4-6-15/h2-11,21H,12-13H2,1H3/b17-11+,21-18-

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Potential Energy
Epot(MMFF94)=99.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.91773  SlogP: 2.99377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469885  Sterimol/B1: 2.48605  Sterimol/B2: 4.55823  Sterimol/B3: 4.58122
  Sterimol/B4: 6.05852  Sterimol/L: 18.6538 
 
 Surface and Volume Properties
  Accessible surface: 614.21  Positive charged surface: 399.09  Negative charged surface: 215.12  Volume: 331.875
  Hydrophobic surface: 482.233  Hydrophilic surface: 131.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02290188
NCID-ZINC01650521