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COMGENEX-ZINC06765840

 MMsINC code: MMs01201358
Type: Neutral
Formula: C11H12N2O
SMILES:   o1cc(cc1)C1NCCn2c1ccc2
InChI:   InChI=1/C11H12N2O/c1-2-10-11(9-3-7-14-8-9)12-4-6-13(10)5-1/h1-3,5,7-8,11-12H,4,6H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.13092  SlogP: 2.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154779  Sterimol/B1: 2.55607  Sterimol/B2: 3.32676  Sterimol/B3: 3.39268
  Sterimol/B4: 6.96941  Sterimol/L: 11.3597 
 
 Surface and Volume Properties
  Accessible surface: 381.086  Positive charged surface: 228.445  Negative charged surface: 152.641  Volume: 188.25
  Hydrophobic surface: 328.883  Hydrophilic surface: 52.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01201359
COMGENEX-ZINC06765840