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PUBCHEM-ZINC06521147

 MMsINC code: MMs03779549
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(N=[N+]=[N-])(CO)C(OC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H15N5O5/c1-6-4-16(10(19)13-9(6)18)8-3-7(20-2)11(5-17,21-8)14-15-12/h4,7-8,17H,3,5H2,1-2H3,(H,13,18,19)/t7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.86017  SlogP: 0.2023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164542  Sterimol/B1: 4.03554  Sterimol/B2: 4.27459  Sterimol/B3: 4.76751
  Sterimol/B4: 5.65971  Sterimol/L: 12.9385 
 
 Surface and Volume Properties
  Accessible surface: 499.816  Positive charged surface: 323.528  Negative charged surface: 176.288  Volume: 251.5
  Hydrophobic surface: 273.685  Hydrophilic surface: 226.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.