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CHEMDIV-ZINC00034781

 MMsINC code: MMs00829438
Type: Tautomer
Formula: C16H13N3
SMILES:   n1c2n(cc1-c1ccccc1)-c1c(N2C)cccc1
InChI:   InChI=1/C16H13N3/c1-18-14-9-5-6-10-15(14)19-11-13(17-16(18)19)12-7-3-2-4-8-12/h2-11H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.301 g/mol  logS: -4.80966  SlogP: 3.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367788  Sterimol/B1: 2.03332  Sterimol/B2: 2.10721  Sterimol/B3: 2.51285
  Sterimol/B4: 7.33065  Sterimol/L: 15.6243 
 
 Surface and Volume Properties
  Accessible surface: 481.269  Positive charged surface: 287.423  Negative charged surface: 193.847  Volume: 248.625
  Hydrophobic surface: 443.534  Hydrophilic surface: 37.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00829437
CHEMDIV-ZINC00034781