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ENAMINE-ZINC04218896

 MMsINC code: MMs01535955
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1NC(=O)CNC12CCCCC2
InChI:   InChI=1/C9H14N2O2/c12-7-6-10-9(8(13)11-7)4-2-1-3-5-9/h10H,1-6H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.53734  SlogP: -0.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297898  Sterimol/B1: 3.24691  Sterimol/B2: 3.38826  Sterimol/B3: 4.02606
  Sterimol/B4: 4.28879  Sterimol/L: 10.6411 
 
 Surface and Volume Properties
  Accessible surface: 343.876  Positive charged surface: 245.802  Negative charged surface: 98.0742  Volume: 170.875
  Hydrophobic surface: 220.219  Hydrophilic surface: 123.657
 
 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: no related molecules available.