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NCID-ZINC05502331

 MMsINC code: MMs02469010
Type: Neutral
Formula: C9H11FN6O4
SMILES:   Fc1nc(N)c2nnn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C9H11FN6O4/c10-9-12-6(11)3-7(13-9)16(15-14-3)8-5(19)4(18)2(1-17)20-8/h2,4-5,8,17-19H,1H2,(H2,11,12,13)/t2-,4+,5-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.223 g/mol  logS: -1.21148  SlogP: -2.3504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997218  Sterimol/B1: 2.84311  Sterimol/B2: 3.06222  Sterimol/B3: 4.32901
  Sterimol/B4: 5.06066  Sterimol/L: 13.1499 
 
 Surface and Volume Properties
  Accessible surface: 454.246  Positive charged surface: 287.007  Negative charged surface: 167.238  Volume: 220.875
  Hydrophobic surface: 142.47  Hydrophilic surface: 311.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02469011
NCID-ZINC05502331