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PUBCHEM-ZINC03173923

 MMsINC code: MMs03005146
Type: Neutral
Formula: C15H15N3
SMILES:   n1nn(c2c1cccc2)C(C)c1ccccc1C
InChI:   InChI=1/C15H15N3/c1-11-7-3-4-8-13(11)12(2)18-15-10-6-5-9-14(15)16-17-18/h3-10,12H,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=66.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.6197  SlogP: 3.44452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197209  Sterimol/B1: 2.17383  Sterimol/B2: 3.52088  Sterimol/B3: 4.60066
  Sterimol/B4: 6.49819  Sterimol/L: 13.1512 
 
 Surface and Volume Properties
  Accessible surface: 457.146  Positive charged surface: 244.015  Negative charged surface: 213.131  Volume: 241.875
  Hydrophobic surface: 391.653  Hydrophilic surface: 65.493
 
 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.