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ALFAAESAR-ZINC01672182

 MMsINC code: MMs00021699
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C1N(CCC#N)C(=O)CC1
InChI:   InChI=1/C7H8N2O2/c8-4-1-5-9-6(10)2-3-7(9)11/h1-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.2164  SlogP: 0.049084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112648  Sterimol/B1: 2.53541  Sterimol/B2: 2.89109  Sterimol/B3: 3.22609
  Sterimol/B4: 4.76839  Sterimol/L: 11.0353 
 
 Surface and Volume Properties
  Accessible surface: 333.622  Positive charged surface: 202.607  Negative charged surface: 131.015  Volume: 139.75
  Hydrophobic surface: 170.676  Hydrophilic surface: 162.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.