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PUBCHEM-ZINC05133394

 MMsINC code: MMs03208314
Type: Neutral
Formula: C8H10N2O3
SMILES:   O=C1N(CCC#N)C(CC1)C(O)=O
InChI:   InChI=1/C8H10N2O3/c9-4-1-5-10-6(8(12)13)2-3-7(10)11/h6H,1-3,5H2,(H,12,13)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -0.14478  SlogP: -0.024316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169416  Sterimol/B1: 2.71911  Sterimol/B2: 3.5554  Sterimol/B3: 4.07095
  Sterimol/B4: 4.96052  Sterimol/L: 11.245 
 
 Surface and Volume Properties
  Accessible surface: 362.123  Positive charged surface: 228.606  Negative charged surface: 133.518  Volume: 165.75
  Hydrophobic surface: 165.183  Hydrophilic surface: 196.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03208315
PUBCHEM-ZINC05133394