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ENAMINE-ZINC07109768

 MMsINC code: MMs01722545
Type: Neutral
Formula: C18H15N3
SMILES:   n1c2c(ccc1N\N=C/1\CCc3c\1cccc3)cccc2
InChI:   InChI=1/C18H15N3/c1-3-7-15-13(5-1)9-11-17(15)20-21-18-12-10-14-6-2-4-8-16(14)19-18/h1-8,10,12H,9,11H2,(H,19,21)/b20-17-

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Potential Energy
Epot(MMFF94)=108.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.339 g/mol  logS: -4.2713  SlogP: 3.99717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108174  Sterimol/B1: 2.23632  Sterimol/B2: 2.93334  Sterimol/B3: 4.28154
  Sterimol/B4: 5.04757  Sterimol/L: 16.4834 
 
 Surface and Volume Properties
  Accessible surface: 521.175  Positive charged surface: 298.065  Negative charged surface: 217.931  Volume: 272.875
  Hydrophobic surface: 471.761  Hydrophilic surface: 49.414
 
 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.