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NCID-ZINC05574885

 MMsINC code: MMs02477220
Type: Ionized
Formula: C12H11FN5O6-
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(COC=O)C(OC=O)C1[O-]
InChI:   InChI=1/C12H11FN5O6/c13-12-16-9(14)6-10(17-12)18(2-15-6)11-7(21)8(23-4-20)5(24-11)1-22-3-19/h2-5,7-8,11H,1H2,(H2,14,16,17)/q-1/t5-,7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.247 g/mol  logS: -2.9449  SlogP: -0.9458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0816041  Sterimol/B1: 3.49594  Sterimol/B2: 4.15425  Sterimol/B3: 4.47479
  Sterimol/B4: 7.10748  Sterimol/L: 14.8423 
 
 Surface and Volume Properties
  Accessible surface: 535.144  Positive charged surface: 317.768  Negative charged surface: 217.376  Volume: 266.5
  Hydrophobic surface: 192.979  Hydrophilic surface: 342.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02477219
NCID-ZINC05574885