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PUBCHEM-ZINC02562379

 MMsINC code: MMs02901538
Type: Ionized
Formula: C10H13N2O+
SMILES:   Oc1cc2[nH]cc(c2cc1)CC[NH3+]
InChI:   InChI=1/C10H12N2O/c11-4-3-7-6-12-10-5-8(13)1-2-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.227 g/mol  logS: -1.01483  SlogP: 0.65787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493039  Sterimol/B1: 2.54485  Sterimol/B2: 2.72602  Sterimol/B3: 3.07825
  Sterimol/B4: 6.32713  Sterimol/L: 12.2869 
 
 Surface and Volume Properties
  Accessible surface: 386.445  Positive charged surface: 278.294  Negative charged surface: 103.406  Volume: 180.375
  Hydrophobic surface: 211.348  Hydrophilic surface: 175.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02901537
PUBCHEM-ZINC02562379