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PUBCHEM-ZINC05975934

 MMsINC code: MMs03471398
Type: Neutral
Formula: C9H15N2O7P
SMILES:   P(OCC1OC(N2C=CC=NC2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C9H15N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,6-9,12-13H,4-5H2,(H2,14,15,16)/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.30869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.2 g/mol  logS: 0.90517  SlogP: -2.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12674  Sterimol/B1: 2.76308  Sterimol/B2: 4.15036  Sterimol/B3: 4.23366
  Sterimol/B4: 5.68917  Sterimol/L: 12.9543 
 
 Surface and Volume Properties
  Accessible surface: 480.88  Positive charged surface: 315.531  Negative charged surface: 165.349  Volume: 232.125
  Hydrophobic surface: 188.108  Hydrophilic surface: 292.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03471399
PUBCHEM-ZINC05975934