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PUBCHEM-ZINC02002799

 MMsINC code: MMs02844578
Type: Ionized
Formula: C10H13N2O2+
SMILES:   Oc1c2c([nH]cc2CC[NH3+])c(O)cc1
InChI:   InChI=1/C10H12N2O2/c11-4-3-6-5-12-10-8(14)2-1-7(13)9(6)10/h1-2,5,12-14H,3-4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -0.65288  SlogP: 0.36347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513169  Sterimol/B1: 2.56067  Sterimol/B2: 2.82642  Sterimol/B3: 2.9531
  Sterimol/B4: 6.56476  Sterimol/L: 12.0793 
 
 Surface and Volume Properties
  Accessible surface: 391.285  Positive charged surface: 293.267  Negative charged surface: 92.9825  Volume: 186
  Hydrophobic surface: 190.228  Hydrophilic surface: 201.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02844577
PUBCHEM-ZINC02002799