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IFLAB-ZINC04123459

 MMsINC code: MMs02019404
Type: Tautomer
Formula: C20H18N4
SMILES:   [nH]1c2c(cccc2)c(C(Nc2ncccc2)c2ncccc2)c1C
InChI:   InChI=1/C20H18N4/c1-14-19(15-8-2-3-9-16(15)23-14)20(17-10-4-6-12-21-17)24-18-11-5-7-13-22-18/h2-13,20,23H,1H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -3.26833  SlogP: 4.56332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36636  Sterimol/B1: 2.14583  Sterimol/B2: 4.76561  Sterimol/B3: 6.27561
  Sterimol/B4: 8.20674  Sterimol/L: 14.3509 
 
 Surface and Volume Properties
  Accessible surface: 564.397  Positive charged surface: 357.219  Negative charged surface: 204.296  Volume: 315.875
  Hydrophobic surface: 509.539  Hydrophilic surface: 54.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02019403
IFLAB-ZINC04123459