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ENAMINE-ZINC04864192

 MMsINC code: MMs01558824
Type: Neutral
Formula: C14H14N5+
SMILES:   [nH+]1c2c([nH]c1N\N=C(\C)/c1ccncc1)cccc2
InChI:   InChI=1/C14H13N5/c1-10(11-6-8-15-9-7-11)18-19-14-16-12-4-2-3-5-13(12)17-14/h2-9H,1H3,(H2,16,17,19)/p+1/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.301 g/mol  logS: -3.05198  SlogP: 2.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195438  Sterimol/B1: 2.00849  Sterimol/B2: 2.48205  Sterimol/B3: 3.0914
  Sterimol/B4: 7.04357  Sterimol/L: 16.1514 
 
 Surface and Volume Properties
  Accessible surface: 500.271  Positive charged surface: 346.541  Negative charged surface: 153.73  Volume: 249
  Hydrophobic surface: 381.124  Hydrophilic surface: 119.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01558825
ENAMINE-ZINC04864192