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ASINEX-ZINC04502249

 MMsINC code: MMs00344047
Type: Neutral
Formula: C18H20N4O3
SMILES:   OC(=O)CCC(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCC
InChI:   InChI=1/C18H20N4O3/c1-3-9-22-18-13(10-12-6-4-5-11(2)16(12)20-18)17(21-22)19-14(23)7-8-15(24)25/h4-6,10H,3,7-9H2,1-2H3,(H,24,25)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=51.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.34969  SlogP: 3.37262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207173  Sterimol/B1: 2.05363  Sterimol/B2: 2.4449  Sterimol/B3: 3.19157
  Sterimol/B4: 11.0078  Sterimol/L: 18.2174 
 
 Surface and Volume Properties
  Accessible surface: 623.736  Positive charged surface: 406.986  Negative charged surface: 205.901  Volume: 322.5
  Hydrophobic surface: 430.342  Hydrophilic surface: 193.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00344048
ASINEX-ZINC04502249