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NCID-ZINC05106442

 MMsINC code: MMs02442455
Type: Neutral
Formula: C13H18N4O6
SMILES:   O1CC(O)C(O)C(O)C1NC(=O)NNC(=O)Nc1ccccc1
InChI:   InChI=1/C13H18N4O6/c18-8-6-23-11(10(20)9(8)19)15-13(22)17-16-12(21)14-7-4-2-1-3-5-7/h1-5,8-11,18-20H,6H2,(H2,14,16,21)(H2,15,17,22)/t8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=75.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.309 g/mol  logS: -1.11849  SlogP: -1.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044658  Sterimol/B1: 3.5397  Sterimol/B2: 3.74585  Sterimol/B3: 3.99926
  Sterimol/B4: 4.25279  Sterimol/L: 18.164 
 
 Surface and Volume Properties
  Accessible surface: 559.648  Positive charged surface: 354.377  Negative charged surface: 205.271  Volume: 278.625
  Hydrophobic surface: 285.124  Hydrophilic surface: 274.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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.