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CHEMDIV-ZINC02497925

 MMsINC code: MMs00881857
Type: Neutral
Formula: C8H12N2O2
SMILES:   o1nc(cc1C)C(=O)NCCC
InChI:   InChI=1/C8H12N2O2/c1-3-4-9-8(11)7-5-6(2)12-10-7/h5H,3-4H2,1-2H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.17265  SlogP: 1.12282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203121  Sterimol/B1: 2.37468  Sterimol/B2: 2.5124  Sterimol/B3: 3.20938
  Sterimol/B4: 3.58867  Sterimol/L: 14.1088 
 
 Surface and Volume Properties
  Accessible surface: 388.565  Positive charged surface: 242.039  Negative charged surface: 146.526  Volume: 165.5
  Hydrophobic surface: 281.794  Hydrophilic surface: 106.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.