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PUBCHEM-ZINC05933631

 MMsINC code: MMs03451535
Type: Neutral
Formula: C14H16N5O5P
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)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.286 g/mol  logS: -2.55856  SlogP: 0.0263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396204  Sterimol/B1: 3.11437  Sterimol/B2: 3.57372  Sterimol/B3: 4.27231
  Sterimol/B4: 6.2536  Sterimol/L: 18.2165 
 
 Surface and Volume Properties
  Accessible surface: 574.921  Positive charged surface: 378.607  Negative charged surface: 190.779  Volume: 300.375
  Hydrophobic surface: 256.57  Hydrophilic surface: 318.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03451536
PUBCHEM-ZINC05933631