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CHEMBLOCK-ZINC03880843

 MMsINC code: MMs00540649
Type: Neutral
Formula: C7H10N2O2
SMILES:   O(C(=O)c1nccn1C)CC
InChI:   InChI=1/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.42387  SlogP: 0.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280958  Sterimol/B1: 2.37741  Sterimol/B2: 2.51057  Sterimol/B3: 4.04362
  Sterimol/B4: 4.07539  Sterimol/L: 11.9702 
 
 Surface and Volume Properties
  Accessible surface: 360.465  Positive charged surface: 276.987  Negative charged surface: 83.4776  Volume: 151.875
  Hydrophobic surface: 263.01  Hydrophilic surface: 97.455
 
 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.