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ASINEX-ZINC04543363

 MMsINC code: MMs00351251
Type: Neutral
Formula: C16H20N4O3
SMILES:   O1CCN(CC1)CCCNc1c2c(nccc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C16H20N4O3/c21-20(22)15-5-4-14(13-3-1-6-18-16(13)15)17-7-2-8-19-9-11-23-12-10-19/h1,3-6,17H,2,7-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -2.95125  SlogP: 2.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243309  Sterimol/B1: 2.55406  Sterimol/B2: 2.73085  Sterimol/B3: 3.57906
  Sterimol/B4: 7.63317  Sterimol/L: 17.6872 
 
 Surface and Volume Properties
  Accessible surface: 565.075  Positive charged surface: 397.577  Negative charged surface: 161.963  Volume: 297.375
  Hydrophobic surface: 449.371  Hydrophilic surface: 115.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00351252
ASINEX-ZINC04543363