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NCID-ZINC01766424

 MMsINC code: MMs02369866
Type: Ionized
Formula: C10H17N2O2+
SMILES:   O=C([O-])C([NH3+])CCC1C=CC([NH3+])C=C1
InChI:   InChI=1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/p+1/t7-,8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.98461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -0.81472  SlogP: -2.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562308  Sterimol/B1: 2.50321  Sterimol/B2: 2.93149  Sterimol/B3: 3.4827
  Sterimol/B4: 5.78364  Sterimol/L: 13.6313 
 
 Surface and Volume Properties
  Accessible surface: 419.564  Positive charged surface: 305.979  Negative charged surface: 113.585  Volume: 200
  Hydrophobic surface: 165.078  Hydrophilic surface: 254.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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MMs02369865
NCID-ZINC01766424