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ENAMINE-ZINC06652957

 MMsINC code: MMs01693337
Type: Neutral
Formula: C17H21N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C)COC(=O)c1n(ccc1)C)CCCC
InChI:   InChI=1/C17H21N5O4/c1-4-5-9-22-14-13(15(23)19-17(22)25)21(3)12(18-14)10-26-16(24)11-7-6-8-20(11)2/h6-8H,4-5,9-10H2,1-3H3,(H,19,23,25)

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Potential Energy
Epot(MMFF94)=-9.51206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -2.31012  SlogP: 2.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110731  Sterimol/B1: 2.37863  Sterimol/B2: 3.87715  Sterimol/B3: 4.32158
  Sterimol/B4: 10.0162  Sterimol/L: 15.5545 
 
 Surface and Volume Properties
  Accessible surface: 620.368  Positive charged surface: 424.869  Negative charged surface: 195.499  Volume: 331.875
  Hydrophobic surface: 398.583  Hydrophilic surface: 221.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.