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PUBCHEM-ZINC01852937

 MMsINC code: MMs02826771
Type: Ionized
Formula: C10H13N2O+
SMILES:   OC(C[NH3+])c1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H12N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H,5,11H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.227 g/mol  logS: -1.11277  SlogP: 0.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075746  Sterimol/B1: 2.51779  Sterimol/B2: 3.10769  Sterimol/B3: 3.16783
  Sterimol/B4: 6.02915  Sterimol/L: 11.9737 
 
 Surface and Volume Properties
  Accessible surface: 381.478  Positive charged surface: 270.089  Negative charged surface: 107.302  Volume: 180.75
  Hydrophobic surface: 226.436  Hydrophilic surface: 155.042
 
 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:


MMs02826770
PUBCHEM-ZINC01852937