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PUBCHEM-ZINC06344110

 MMsINC code: MMs03677739
Type: Neutral
Formula: C21H17N3
SMILES:   n1nn(c2c1cccc2)C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H17N3/c1-3-9-16(10-4-1)21(17-11-5-2-6-12-17)15-20(21)24-19-14-8-7-13-18(19)22-23-24/h1-14,20H,15H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.388 g/mol  logS: -4.74767  SlogP: 4.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1959  Sterimol/B1: 2.56174  Sterimol/B2: 2.64723  Sterimol/B3: 5.88425
  Sterimol/B4: 8.62162  Sterimol/L: 14.1256 
 
 Surface and Volume Properties
  Accessible surface: 543.724  Positive charged surface: 276.64  Negative charged surface: 267.085  Volume: 314.5
  Hydrophobic surface: 484.549  Hydrophilic surface: 59.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.