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PUBCHEM-ZINC05698908

 MMsINC code: MMs03352261
Type: Neutral
Formula: C9H20N4O4
SMILES:   OC(CC(N)CC(=O)NN(CC(O)=O)C)CN
InChI:   InChI=1/C9H20N4O4/c1-13(5-9(16)17)12-8(15)3-6(11)2-7(14)4-10/h6-7,14H,2-5,10-11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=67.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.283 g/mol  logS: 1.20431  SlogP: -2.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528027  Sterimol/B1: 2.2967  Sterimol/B2: 2.96611  Sterimol/B3: 2.97159
  Sterimol/B4: 6.98527  Sterimol/L: 15.2018 
 
 Surface and Volume Properties
  Accessible surface: 494.05  Positive charged surface: 396.345  Negative charged surface: 97.7056  Volume: 234.375
  Hydrophobic surface: 228.64  Hydrophilic surface: 265.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03352262
PUBCHEM-ZINC05698908