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ASINEX-ZINC04201295

 MMsINC code: MMs00317550
Type: Ionized
Formula: C12H15N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)CC[NH2+]C3
InChI:   InChI=1/C12H14N2O/c1-15-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-3,6,13-14H,4-5,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.265 g/mol  logS: -1.77806  SlogP: 1.06237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284916  Sterimol/B1: 2.68456  Sterimol/B2: 2.89472  Sterimol/B3: 2.98527
  Sterimol/B4: 5.23466  Sterimol/L: 13.6957 
 
 Surface and Volume Properties
  Accessible surface: 419.13  Positive charged surface: 334.303  Negative charged surface: 78.1692  Volume: 204.5
  Hydrophobic surface: 326.837  Hydrophilic surface: 92.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00317549
ASINEX-ZINC04201295