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NCID-ZINC05106438

 MMsINC code: MMs02442453
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)=86.9427 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: 0.0395099  Sterimol/B1: 3.43742  Sterimol/B2: 3.78003  Sterimol/B3: 3.97497
  Sterimol/B4: 4.56997  Sterimol/L: 18.1623 
 
 Surface and Volume Properties
  Accessible surface: 554.979  Positive charged surface: 359.947  Negative charged surface: 195.032  Volume: 279.125
  Hydrophobic surface: 293.853  Hydrophilic surface: 261.126
 
 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.