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PUBCHEM-ZINC01861979

 MMsINC code: MMs02828514
Type: Neutral
Formula: C14H16N5O5P
SMILES:   P(O)(O)(=O)COC(Oc1ccccc1)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H16N5O5P/c15-13-12-14(17-7-16-13)19(8-18-12)6-11(23-9-25(20,21)22)24-10-4-2-1-3-5-10/h1-5,7-8,11H,6,9H2,(H2,15,16,17)(H2,20,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.286 g/mol  logS: -2.30216  SlogP: 0.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153689  Sterimol/B1: 2.097  Sterimol/B2: 3.25276  Sterimol/B3: 5.08527
  Sterimol/B4: 8.27168  Sterimol/L: 15.5741 
 
 Surface and Volume Properties
  Accessible surface: 570.659  Positive charged surface: 378.797  Negative charged surface: 191.862  Volume: 304.5
  Hydrophobic surface: 294.807  Hydrophilic surface: 275.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.