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KEYORGANICS-ZINC04025485

 MMsINC code: MMs02117549
Type: Tautomer
Formula: C18H16N4
SMILES:   n1ccn(c1)-c1ccc(cc1)C(Nc1cc(ccc1)C)C#N
InChI:   InChI=1/C18H16N4/c1-14-3-2-4-16(11-14)21-18(12-19)15-5-7-17(8-6-15)22-10-9-20-13-22/h2-11,13,18,21H,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.354 g/mol  logS: -4.12262  SlogP: 3.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427325  Sterimol/B1: 2.3263  Sterimol/B2: 2.54801  Sterimol/B3: 5.50873
  Sterimol/B4: 6.11196  Sterimol/L: 17.0355 
 
 Surface and Volume Properties
  Accessible surface: 558.164  Positive charged surface: 308.365  Negative charged surface: 249.798  Volume: 295
  Hydrophobic surface: 445.991  Hydrophilic surface: 112.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02117548
KEYORGANICS-ZINC04025485