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PUBCHEM-ZINC06020729

 MMsINC code: MMs03495874
Type: Ionized
Formula: C11H15N2O+
SMILES:   Oc1cc2c([nH]cc2C(C[NH3+])C)cc1
InChI:   InChI=1/C11H14N2O/c1-7(5-12)10-6-13-11-3-2-8(14)4-9(10)11/h2-4,6-7,13-14H,5,12H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.2166  SlogP: 1.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108225  Sterimol/B1: 2.3284  Sterimol/B2: 4.33312  Sterimol/B3: 4.60221
  Sterimol/B4: 4.93734  Sterimol/L: 12.0148 
 
 Surface and Volume Properties
  Accessible surface: 410.583  Positive charged surface: 287.993  Negative charged surface: 118.108  Volume: 197.125
  Hydrophobic surface: 229.538  Hydrophilic surface: 181.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03495873
PUBCHEM-ZINC06020729