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COMGENEX-ZINC06773590

 MMsINC code: MMs01205517
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1cnn(c1CC)-c1ccccc1
InChI:   InChI=1/C12H12N2O2/c1-2-11-10(12(15)16)8-13-14(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.02335  SlogP: 2.13287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107399  Sterimol/B1: 2.04614  Sterimol/B2: 2.57148  Sterimol/B3: 4.41586
  Sterimol/B4: 6.38047  Sterimol/L: 13.4092 
 
 Surface and Volume Properties
  Accessible surface: 421.868  Positive charged surface: 259.305  Negative charged surface: 162.562  Volume: 208.5
  Hydrophobic surface: 295.379  Hydrophilic surface: 126.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01205518
COMGENEX-ZINC06773590