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PUBCHEM-ZINC05856332

 MMsINC code: MMs03419852
Type: Ionized
Formula: C8H11N3O4
SMILES:   O=C(CCC(NC(=O)C)C(=O)[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)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.73815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.4529  SlogP: -1.55662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838789  Sterimol/B1: 2.31354  Sterimol/B2: 2.55305  Sterimol/B3: 3.30359
  Sterimol/B4: 7.47942  Sterimol/L: 13.0694 
 
 Surface and Volume Properties
  Accessible surface: 421.231  Positive charged surface: 218.948  Negative charged surface: 202.283  Volume: 187.25
  Hydrophobic surface: 193.08  Hydrophilic surface: 228.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03419851
PUBCHEM-ZINC05856332