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PUBCHEM-ZINC01444875

 MMsINC code: MMs02806290
Type: Ionized
Formula: C10H15N2O2+
SMILES:   O(CC)c1ccc(cc1OC)C(=[NH2+])N
InChI:   InChI=1/C10H14N2O2/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -2.24134  SlogP: -0.4417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506206  Sterimol/B1: 2.84325  Sterimol/B2: 2.84792  Sterimol/B3: 3.67605
  Sterimol/B4: 6.12942  Sterimol/L: 13.1873 
 
 Surface and Volume Properties
  Accessible surface: 434.066  Positive charged surface: 347.461  Negative charged surface: 86.6047  Volume: 199.5
  Hydrophobic surface: 278.624  Hydrophilic surface: 155.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02806289
PUBCHEM-ZINC01444875