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PUBCHEM-ZINC05425925

 MMsINC code: MMs03266730
Type: Ionized
Formula: C7H11N2O3-
SMILES:   O=C([O-])C1N(N=O)CCCCC1
InChI:   InChI=1/C7H12N2O3/c10-7(11)6-4-2-1-3-5-9(6)8-12/h6H,1-5H2,(H,10,11)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.176 g/mol  logS: -1.00304  SlogP: -0.3377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32141  Sterimol/B1: 3.33736  Sterimol/B2: 3.49655  Sterimol/B3: 3.52468
  Sterimol/B4: 4.69547  Sterimol/L: 9.45697 
 
 Surface and Volume Properties
  Accessible surface: 334.216  Positive charged surface: 193.878  Negative charged surface: 140.338  Volume: 154.75
  Hydrophobic surface: 249.793  Hydrophilic surface: 84.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03266729
PUBCHEM-ZINC05425925