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PUBCHEM-ZINC01852214

 MMsINC code: MMs02826259
Type: Ionized
Formula: C10H15N2O+
SMILES:   O=C(N)CC(C[NH3+])c1ccccc1
InChI:   InChI=1/C10H14N2O/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -1.12192  SlogP: -0.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260063  Sterimol/B1: 3.3064  Sterimol/B2: 3.5393  Sterimol/B3: 3.72608
  Sterimol/B4: 6.09965  Sterimol/L: 10.9331 
 
 Surface and Volume Properties
  Accessible surface: 402.822  Positive charged surface: 283.192  Negative charged surface: 119.63  Volume: 189.125
  Hydrophobic surface: 226.375  Hydrophilic surface: 176.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02826258
PUBCHEM-ZINC01852214