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PUBCHEM-ZINC05933631

 MMsINC code: MMs03451536
Type: Ionized
Formula: C14H14N5O5P-2
SMILES:   P(OCC1OCC(n2c3c4ncnc(N)c4ccc3nc2)C1)(=O)([O-])[O-]
InChI:   InChI=1/C14H16N5O5P/c15-14-10-1-2-11-13(12(10)16-6-17-14)19(7-18-11)8-3-9(23-4-8)5-24-25(20,21)22/h1-2,6-9H,3-5H2,(H2,15,16,17)(H2,20,21,22)/p-2/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=20.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.27 g/mol  logS: -2.7016  SlogP: -1.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052642  Sterimol/B1: 3.25994  Sterimol/B2: 3.65668  Sterimol/B3: 4.30294
  Sterimol/B4: 6.21871  Sterimol/L: 17.2872 
 
 Surface and Volume Properties
  Accessible surface: 559.677  Positive charged surface: 326.24  Negative charged surface: 228.106  Volume: 295.25
  Hydrophobic surface: 258.116  Hydrophilic surface: 301.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03451535
PUBCHEM-ZINC05933631