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FDA-ZINC00002009

 MMsINC code: MMs01724927
Type: Neutral
Formula: C9H13N2O2+
SMILES:   O(C(=O)N(C)C)c1ccc[n+](c1)C
InChI:   InChI=1/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -0.07775  SlogP: 0.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897286  Sterimol/B1: 2.09281  Sterimol/B2: 2.9528  Sterimol/B3: 3.5134
  Sterimol/B4: 5.97354  Sterimol/L: 11.9116 
 
 Surface and Volume Properties
  Accessible surface: 405.125  Positive charged surface: 350.155  Negative charged surface: 54.9702  Volume: 182.375
  Hydrophobic surface: 324.676  Hydrophilic surface: 80.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.