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SIAL-ZINC00408177

 MMsINC code: MMs03912920
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(C(=O)c1cn(nc1)-c1ccccc1)CC
InChI:   InChI=1/C12H12N2O2/c1-2-16-12(15)10-8-13-14(9-10)11-6-4-3-5-7-11/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.24773  SlogP: 2.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702567  Sterimol/B1: 2.37536  Sterimol/B2: 2.37606  Sterimol/B3: 3.3352
  Sterimol/B4: 4.22453  Sterimol/L: 16.1393 
 
 Surface and Volume Properties
  Accessible surface: 452.33  Positive charged surface: 269.456  Negative charged surface: 182.874  Volume: 214.375
  Hydrophobic surface: 356.797  Hydrophilic surface: 95.533
 
 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.