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PUBCHEM-ZINC00403222

 MMsINC code: MMs02676433
Type: Neutral
Formula: C19H16N4
SMILES:   n1n(nc2c1cccc2)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16N4/c1-3-9-15(10-4-1)19(20-16-11-5-2-6-12-16)23-21-17-13-7-8-14-18(17)22-23/h1-14,19-20H/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -4.2901  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160448  Sterimol/B1: 2.50681  Sterimol/B2: 3.50741  Sterimol/B3: 4.70622
  Sterimol/B4: 8.65663  Sterimol/L: 15.4394 
 
 Surface and Volume Properties
  Accessible surface: 565.787  Positive charged surface: 310.636  Negative charged surface: 255.151  Volume: 301.5
  Hydrophobic surface: 512.184  Hydrophilic surface: 53.603
 
 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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Ions/Tautomers related molecules: no related molecules available.