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NCID-ZINC05049547

 MMsINC code: MMs02433297
Type: Neutral
Formula: C12H16FN5O4
SMILES:   Fc1nc(N(C)C)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H16FN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.289 g/mol  logS: -2.06593  SlogP: -1.2616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0812826  Sterimol/B1: 3.31159  Sterimol/B2: 3.80071  Sterimol/B3: 4.47585
  Sterimol/B4: 5.29958  Sterimol/L: 15.1509 
 
 Surface and Volume Properties
  Accessible surface: 515.958  Positive charged surface: 406.272  Negative charged surface: 109.686  Volume: 266.375
  Hydrophobic surface: 324.675  Hydrophilic surface: 191.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02433298
NCID-ZINC05049547