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NCID-ZINC01650522

 MMsINC code: MMs02290190
Type: Tautomer
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)=104.523 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: 0.0596869  Sterimol/B1: 3.47226  Sterimol/B2: 3.79536  Sterimol/B3: 4.44737
  Sterimol/B4: 7.48943  Sterimol/L: 15.4808 
 
 Surface and Volume Properties
  Accessible surface: 600.735  Positive charged surface: 384.19  Negative charged surface: 216.545  Volume: 333.875
  Hydrophobic surface: 456.215  Hydrophilic surface: 144.52
 
 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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Parent related molecule:


MMs02290189
NCID-ZINC01650522