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PUBCHEM-ZINC05112835

 MMsINC code: MMs03201250
Type: Neutral
Formula: C8H13N4O4+
SMILES:   OC(=O)CNC(=O)C(N)CCC(=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)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: 0.12355  SlogP: -1.28312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554893  Sterimol/B1: 2.72656  Sterimol/B2: 3.23146  Sterimol/B3: 4.38078
  Sterimol/B4: 4.70449  Sterimol/L: 15.042 
 
 Surface and Volume Properties
  Accessible surface: 452.085  Positive charged surface: 273.006  Negative charged surface: 179.079  Volume: 199.875
  Hydrophobic surface: 150.888  Hydrophilic surface: 301.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03201251
PUBCHEM-ZINC05112835