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NCID-ZINC05732102

 MMsINC code: MMs02491338
Type: Neutral
Formula: C18H22N4O6
SMILES:   OC(C(O)C(O)C(=O)NNc1ccccc1)C(O)C(=O)NNc1ccccc1
InChI:   InChI=1/C18H22N4O6/c23-13(15(25)17(27)21-19-11-7-3-1-4-8-11)14(24)16(26)18(28)22-20-12-9-5-2-6-10-12/h1-10,13-16,19-20,23-26H,(H,21,27)(H,22,28)/t13-,14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=170.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.396 g/mol  logS: -2.16782  SlogP: -1.2834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159843  Sterimol/B1: 3.18749  Sterimol/B2: 3.46204  Sterimol/B3: 3.67116
  Sterimol/B4: 5.65881  Sterimol/L: 21.492 
 
 Surface and Volume Properties
  Accessible surface: 662.141  Positive charged surface: 359.9  Negative charged surface: 302.241  Volume: 351.375
  Hydrophobic surface: 431.923  Hydrophilic surface: 230.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.