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PUBCHEM-ZINC05856332

 MMsINC code: MMs03419851
Type: Neutral
Formula: C8H12N3O4+
SMILES:   OC(=O)C(NC(=O)C)CCC(=O)C[N+]#N
InChI:   InChI=1/C8H11N3O4/c1-5(12)11-7(8(14)15)3-2-6(13)4-10-9/h7H,2-4H2,1H3,(H-,11,12,14,15)/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.86447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.201 g/mol  logS: -0.19245  SlogP: -0.22192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734042  Sterimol/B1: 2.24302  Sterimol/B2: 2.52689  Sterimol/B3: 3.38202
  Sterimol/B4: 7.5713  Sterimol/L: 13.3214 
 
 Surface and Volume Properties
  Accessible surface: 427.032  Positive charged surface: 244.511  Negative charged surface: 182.521  Volume: 190.75
  Hydrophobic surface: 195.992  Hydrophilic surface: 231.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs03419852
PUBCHEM-ZINC05856332