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PUBCHEM-ZINC05112835

 MMsINC code: MMs03201251
Type: Ionized
Formula: C8H12N4O4
SMILES:   O=C(CCC(N)C(=O)NCC(=O)[O-])C[N+]#N
InChI:   InChI=1/C8H12N4O4/c9-6(2-1-5(13)3-12-10)8(16)11-4-7(14)15/h6H,1-4,9H2,(H-,11,14,15,16)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.93684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.1369  SlogP: -2.61782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638907  Sterimol/B1: 2.79153  Sterimol/B2: 3.23836  Sterimol/B3: 4.31908
  Sterimol/B4: 4.55282  Sterimol/L: 15.1456 
 
 Surface and Volume Properties
  Accessible surface: 447.966  Positive charged surface: 249.285  Negative charged surface: 198.682  Volume: 198.625
  Hydrophobic surface: 163.582  Hydrophilic surface: 284.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03201250
PUBCHEM-ZINC05112835