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PUBCHEM-ZINC05544820

 MMsINC code: MMs03303248
Type: Neutral
Formula: C9H13FN4O4
SMILES:   FC1C(O)C(OC1CO)n1cnc(C(=O)N)c1N
InChI:   InChI=1/C9H13FN4O4/c10-4-3(1-15)18-9(6(4)16)14-2-13-5(7(14)11)8(12)17/h2-4,6,9,15-16H,1,11H2,(H2,12,17)/t3-,4+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.225 g/mol  logS: -0.41111  SlogP: -1.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884174  Sterimol/B1: 2.73574  Sterimol/B2: 3.12276  Sterimol/B3: 3.60295
  Sterimol/B4: 5.37032  Sterimol/L: 12.8628 
 
 Surface and Volume Properties
  Accessible surface: 428.507  Positive charged surface: 307.79  Negative charged surface: 120.717  Volume: 209.625
  Hydrophobic surface: 138.835  Hydrophilic surface: 289.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03303249
PUBCHEM-ZINC05544820