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NCID-ZINC05765611

 MMsINC code: MMs02496535
Type: Neutral
Formula: C14H14ClN5O5
SMILES:   ClCC=1N2C(=NC(=O)C=1)c1ncn(c1N=C2)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H14ClN5O5/c15-2-6-1-8(22)18-13-9-12(17-5-19(6)13)20(4-16-9)14-11(24)10(23)7(3-21)25-14/h1,4-5,7,10-11,14,21,23-24H,2-3H2/t7-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.749 g/mol  logS: -2.47631  SlogP: -1.025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372629  Sterimol/B1: 3.0623  Sterimol/B2: 3.58721  Sterimol/B3: 4.01843
  Sterimol/B4: 5.67308  Sterimol/L: 16.6326 
 
 Surface and Volume Properties
  Accessible surface: 539.998  Positive charged surface: 317.511  Negative charged surface: 222.487  Volume: 292.125
  Hydrophobic surface: 203.126  Hydrophilic surface: 336.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02496536
NCID-ZINC05765611