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NCID-ZINC04775666

 MMsINC code: MMs02404191
Type: Neutral
Formula: C5H13N2O2+
SMILES:   O=C(NO)C[N+](C)(C)C
InChI:   InChI=1/C5H12N2O2/c1-7(2,3)4-5(8)6-9/h4H2,1-3H3,(H-,6,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.171 g/mol  logS: 0.56  SlogP: -0.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22613  Sterimol/B1: 2.25105  Sterimol/B2: 2.41239  Sterimol/B3: 3.99637
  Sterimol/B4: 4.71136  Sterimol/L: 10.5053 
 
 Surface and Volume Properties
  Accessible surface: 316.742  Positive charged surface: 271.262  Negative charged surface: 45.4804  Volume: 132.5
  Hydrophobic surface: 149.937  Hydrophilic surface: 166.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.