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PUBCHEM-ZINC05134631

 MMsINC code: MMs03209618
Type: Ionized
Formula: C10H14N3O5-
SMILES:   OC1CC(N(C1)C(=O)C1N(N=O)CCC1)C(=O)[O-]
InChI:   InChI=1/C10H15N3O5/c14-6-4-8(10(16)17)12(5-6)9(15)7-2-1-3-13(7)11-18/h6-8,14H,1-5H2,(H,16,17)/p-1/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=63.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.238 g/mol  logS: -0.81415  SlogP: -2.1561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195672  Sterimol/B1: 2.80859  Sterimol/B2: 3.86323  Sterimol/B3: 4.6733
  Sterimol/B4: 4.7931  Sterimol/L: 11.6066 
 
 Surface and Volume Properties
  Accessible surface: 426.281  Positive charged surface: 241.596  Negative charged surface: 184.684  Volume: 217.25
  Hydrophobic surface: 287.744  Hydrophilic surface: 138.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03209617
PUBCHEM-ZINC05134631