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NCID-ZINC05496663

 MMsINC code: MMs02468040
Type: Neutral
Formula: C13H20N5O8P
SMILES:   P(O)(O)(=O)C(NC=1NC(=O)c2ncn(c2N=1)C1OC(CO)C(O)C1O)(C)C
InChI:   InChI=1/C13H20N5O8P/c1-13(2,27(23,24)25)17-12-15-9-6(10(22)16-12)14-4-18(9)11-8(21)7(20)5(3-19)26-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,23,24,25)(H2,15,16,17,22)/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.304 g/mol  logS: -0.60053  SlogP: -3.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976873  Sterimol/B1: 2.47007  Sterimol/B2: 3.81323  Sterimol/B3: 4.93442
  Sterimol/B4: 7.67577  Sterimol/L: 15.5548 
 
 Surface and Volume Properties
  Accessible surface: 590.555  Positive charged surface: 387.348  Negative charged surface: 203.207  Volume: 322.125
  Hydrophobic surface: 198.062  Hydrophilic surface: 392.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.