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PUBCHEM-ZINC04772141

 MMsINC code: MMs03168702
Type: Neutral
Formula: C13H15ClN4O5
SMILES:   Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)NC(=O)C
InChI:   InChI=1/C13H15ClN4O5/c1-5(20)16-8-2-6(14)9-12(17-8)18(4-15-9)13-11(22)10(21)7(3-19)23-13/h2,4,7,10-11,13,19,21-22H,3H2,1H3,(H,16,17,20)/t7-,10+,11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.739 g/mol  logS: -2.4971  SlogP: -0.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691204  Sterimol/B1: 2.45445  Sterimol/B2: 3.33321  Sterimol/B3: 3.96794
  Sterimol/B4: 9.37584  Sterimol/L: 14.4751 
 
 Surface and Volume Properties
  Accessible surface: 541.914  Positive charged surface: 353.798  Negative charged surface: 188.115  Volume: 280.875
  Hydrophobic surface: 329.784  Hydrophilic surface: 212.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.