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PUBCHEM-ZINC01442735

 MMsINC code: MMs02806071
Type: Ionized
Formula: C9H13N2O+
SMILES:   O(C)c1cc(ccc1)CC(=[NH2+])N
InChI:   InChI=1/C9H12N2O/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H3,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -1.92522  SlogP: -0.64603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0932863  Sterimol/B1: 2.44081  Sterimol/B2: 3.28501  Sterimol/B3: 3.29863
  Sterimol/B4: 5.21743  Sterimol/L: 12.3752 
 
 Surface and Volume Properties
  Accessible surface: 381.766  Positive charged surface: 298.269  Negative charged surface: 83.4964  Volume: 172.125
  Hydrophobic surface: 251.851  Hydrophilic surface: 129.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02806070
PUBCHEM-ZINC01442735