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ASINEX-ZINC04487640

 MMsINC code: MMs00341253
Type: Neutral
Formula: C14H13N3
SMILES:   n1nn(c2c1cccc2)C(C)c1ccccc1
InChI:   InChI=1/C14H13N3/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)15-16-17/h2-11H,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.14578  SlogP: 3.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196777  Sterimol/B1: 2.10714  Sterimol/B2: 2.71581  Sterimol/B3: 5.2217
  Sterimol/B4: 5.60679  Sterimol/L: 13.2075 
 
 Surface and Volume Properties
  Accessible surface: 446.173  Positive charged surface: 232.255  Negative charged surface: 213.919  Volume: 226.125
  Hydrophobic surface: 378.614  Hydrophilic surface: 67.559
 
 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.