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NCID-ZINC01576023

 MMsINC code: MMs02234649
Type: Neutral
Formula: C8H15N3O5
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CN)CO)C
InChI:   InChI=1/C8H15N3O5/c1-4(8(15)16)10-7(14)5(3-12)11-6(13)2-9/h4-5,12H,2-3,9H2,1H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=55.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.224 g/mol  logS: 0.25245  SlogP: -2.9885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945036  Sterimol/B1: 2.23897  Sterimol/B2: 3.58783  Sterimol/B3: 4.14593
  Sterimol/B4: 5.04102  Sterimol/L: 14.8247 
 
 Surface and Volume Properties
  Accessible surface: 450.798  Positive charged surface: 320.204  Negative charged surface: 130.594  Volume: 204.875
  Hydrophobic surface: 157.736  Hydrophilic surface: 293.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.