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NANOSIN-ZINC01506983

 MMsINC code: MMs02195284
Type: Neutral
Formula: C11H15NO
SMILES:   O(C1CCCCC1)c1ccncc1
InChI:   InChI=1/C11H15NO/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h6-10H,1-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.64826  SlogP: 2.7931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977643  Sterimol/B1: 2.52026  Sterimol/B2: 2.941  Sterimol/B3: 3.67301
  Sterimol/B4: 4.97909  Sterimol/L: 12.3744 
 
 Surface and Volume Properties
  Accessible surface: 388.027  Positive charged surface: 302.228  Negative charged surface: 85.7989  Volume: 188.125
  Hydrophobic surface: 366.503  Hydrophilic surface: 21.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.