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PUBCHEM-ZINC04632524

 MMsINC code: MMs03143693
Type: Neutral
Formula: C11H16N2O
SMILES:   O(CC1N(CCC1)C)c1cccnc1
InChI:   InChI=1/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -0.62739  SlogP: 1.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529967  Sterimol/B1: 2.18121  Sterimol/B2: 3.05021  Sterimol/B3: 3.23391
  Sterimol/B4: 5.67394  Sterimol/L: 13.2935 
 
 Surface and Volume Properties
  Accessible surface: 415.335  Positive charged surface: 339.749  Negative charged surface: 75.5863  Volume: 202.875
  Hydrophobic surface: 395.196  Hydrophilic surface: 20.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03143694
PUBCHEM-ZINC04632524