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ACROSORGANICS-ZINC01592424

 MMsINC code: MMs00009695
Type: Neutral
Formula: C11H14N2O
SMILES:   Oc1cc2c([nH]cc2CCNC)cc1
InChI:   InChI=1/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.1148  SlogP: 1.63537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744532  Sterimol/B1: 2.16072  Sterimol/B2: 3.9602  Sterimol/B3: 4.0421
  Sterimol/B4: 5.39001  Sterimol/L: 12.9143 
 
 Surface and Volume Properties
  Accessible surface: 412.962  Positive charged surface: 302.872  Negative charged surface: 105.801  Volume: 195.75
  Hydrophobic surface: 291.099  Hydrophilic surface: 121.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00009696
ACROSORGANICS-ZINC01592424