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FDA-ZINC01078622

 MMsINC code: MMs01725414
Type: Neutral
Formula: C8H12N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=NC(=NC1=O)N
InChI:   InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.207 g/mol  logS: -0.23416  SlogP: -2.796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908103  Sterimol/B1: 3.01153  Sterimol/B2: 3.6548  Sterimol/B3: 3.77011
  Sterimol/B4: 5.53377  Sterimol/L: 11.8145 
 
 Surface and Volume Properties
  Accessible surface: 402.374  Positive charged surface: 282.007  Negative charged surface: 120.367  Volume: 195
  Hydrophobic surface: 93.6427  Hydrophilic surface: 308.7313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01725415
FDA-ZINC01078622