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PUBCHEM-ZINC05973907

 MMsINC code: MMs03469457
Type: Neutral
Formula: C14H12Cl2N4O4
SMILES:   Clc1cc2nc3n(cnc3nc2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H12Cl2N4O4/c15-5-1-7-8(2-6(5)16)19-13-12(18-7)17-4-20(13)14-11(23)10(22)9(3-21)24-14/h1-2,4,9-11,14,21-23H,3H2/t9-,10+,11-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.18 g/mol  logS: -4.50508  SlogP: 0.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526606  Sterimol/B1: 3.27836  Sterimol/B2: 3.53304  Sterimol/B3: 3.7911
  Sterimol/B4: 5.66927  Sterimol/L: 17.1616 
 
 Surface and Volume Properties
  Accessible surface: 556.817  Positive charged surface: 308.93  Negative charged surface: 247.886  Volume: 292
  Hydrophobic surface: 344.003  Hydrophilic surface: 212.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03469458
PUBCHEM-ZINC05973907