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PUBCHEM-ZINC06758510

 MMsINC code: MMs03853847
Type: Neutral
Formula: C8H11N3O2
SMILES:   O(CC(=O)N(CC#N)CC#N)CC
InChI:   InChI=1/C8H11N3O2/c1-2-13-7-8(12)11(5-3-9)6-4-10/h2,5-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.88171  SlogP: -0.101332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082372  Sterimol/B1: 2.9725  Sterimol/B2: 3.46039  Sterimol/B3: 3.92634
  Sterimol/B4: 5.5776  Sterimol/L: 12.2744 
 
 Surface and Volume Properties
  Accessible surface: 408.143  Positive charged surface: 257.327  Negative charged surface: 150.815  Volume: 179.25
  Hydrophobic surface: 181.982  Hydrophilic surface: 226.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.