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NCID-ZINC04886764

 MMsINC code: MMs02412183
Type: Neutral
Formula: C9H15N3O6
SMILES:   OC(=O)CCCN(N=O)C(=O)NCCCC(O)=O
InChI:   InChI=1/C9H15N3O6/c13-7(14)3-1-5-10-9(17)12(11-18)6-2-4-8(15)16/h1-6H2,(H,10,17)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=-6.17789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.234 g/mol  logS: -0.19674  SlogP: 0.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408509  Sterimol/B1: 3.06878  Sterimol/B2: 3.36258  Sterimol/B3: 3.58189
  Sterimol/B4: 4.45763  Sterimol/L: 17.6125 
 
 Surface and Volume Properties
  Accessible surface: 490.551  Positive charged surface: 301.849  Negative charged surface: 188.702  Volume: 224
  Hydrophobic surface: 250.986  Hydrophilic surface: 239.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02412184
NCID-ZINC04886764