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FDA-ZINC01571045

 MMsINC code: MMs01725637
Type: Ionized
Formula: C10H11N5O7P-3
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)([O-])[O-]
InChI:   InChI=1/C10H13N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,18,19,20)/q-1/p-2/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.2 g/mol  logS: -0.96482  SlogP: -3.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825746  Sterimol/B1: 2.10454  Sterimol/B2: 3.45789  Sterimol/B3: 4.96314
  Sterimol/B4: 6.25653  Sterimol/L: 15.9861 
 
 Surface and Volume Properties
  Accessible surface: 513.153  Positive charged surface: 278.619  Negative charged surface: 234.534  Volume: 255
  Hydrophobic surface: 149.81  Hydrophilic surface: 363.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 4  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: 0
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Parent related molecule:


MMs01725636
FDA-ZINC01571045