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NCID-ZINC04683023

 MMsINC code: MMs02392655
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0998 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: 0.14642  Sterimol/B1: 2.81469  Sterimol/B2: 3.3011  Sterimol/B3: 4.04436
  Sterimol/B4: 5.29229  Sterimol/L: 11.1845 
 
 Surface and Volume Properties
  Accessible surface: 367.828  Positive charged surface: 227.195  Negative charged surface: 140.633  Volume: 167.75
  Hydrophobic surface: 164.947  Hydrophilic surface: 202.881
 
 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


MMs02392656
NCID-ZINC04683023