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ASINEX-ZINC00175512

 MMsINC code: MMs00084652
Type: Neutral
Formula: C16H15N4+
SMILES:   [nH+]1c2c([nH]c1C1NN=C(C1)c1ccccc1)cccc2
InChI:   InChI=1/C16H14N4/c1-2-6-11(7-3-1)14-10-15(20-19-14)16-17-12-8-4-5-9-13(12)18-16/h1-9,15,20H,10H2,(H,17,18)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.324 g/mol  logS: -3.50764  SlogP: 2.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124602  Sterimol/B1: 3.08105  Sterimol/B2: 3.33911  Sterimol/B3: 4.73507
  Sterimol/B4: 6.09401  Sterimol/L: 14.8608 
 
 Surface and Volume Properties
  Accessible surface: 506.872  Positive charged surface: 311.165  Negative charged surface: 195.707  Volume: 261.5
  Hydrophobic surface: 399.718  Hydrophilic surface: 107.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00084653
ASINEX-ZINC00175512