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CHEMSTAR-ZINC03149573

 MMsINC code: MMs01084276
Type: Neutral
Formula: C19H16N4
SMILES:   n1nn(c2c1cccc2)CNc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H16N4/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)20-14-23-19-9-5-4-8-18(19)21-22-23/h1-13,20H,14H2

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Potential Energy
Epot(MMFF94)=97.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -4.77335  SlogP: 4.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501255  Sterimol/B1: 3.6015  Sterimol/B2: 3.9765  Sterimol/B3: 4.00972
  Sterimol/B4: 4.76044  Sterimol/L: 18.7703 
 
 Surface and Volume Properties
  Accessible surface: 565.405  Positive charged surface: 269.35  Negative charged surface: 284.984  Volume: 299.625
  Hydrophobic surface: 482.115  Hydrophilic surface: 83.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.