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NCID-ZINC05579221

 MMsINC code: MMs02477498
Type: Neutral
Formula: C11H16N4O6
SMILES:   O1C(CO)C(N(O)C(=O)N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N4O6/c1-5-3-14(11(19)13-9(5)17)8-2-6(7(4-16)21-8)15(20)10(12)18/h3,6-8,16,20H,2,4H2,1H3,(H2,12,18)(H,13,17,19)/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.271 g/mol  logS: -0.41862  SlogP: -1.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879995  Sterimol/B1: 3.23381  Sterimol/B2: 3.54512  Sterimol/B3: 3.58265
  Sterimol/B4: 6.68331  Sterimol/L: 13.711 
 
 Surface and Volume Properties
  Accessible surface: 474.417  Positive charged surface: 304.158  Negative charged surface: 170.258  Volume: 246.875
  Hydrophobic surface: 184.248  Hydrophilic surface: 290.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.