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NCID-ZINC05004680

 MMsINC code: MMs02426903
Type: Neutral
Formula: C10H11Cl2N5O4
SMILES:   Clc1nc(nc2n(C3OC(CO)C(O)C3O)c(Cl)nc12)N
InChI:   InChI=1/C10H11Cl2N5O4/c11-6-3-7(16-10(13)15-6)17(9(12)14-3)8-5(20)4(19)2(1-18)21-8/h2,4-5,8,18-20H,1H2,(H2,13,15,16)/t2-,4-,5+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.135 g/mol  logS: -3.63474  SlogP: -0.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12413  Sterimol/B1: 3.18645  Sterimol/B2: 4.50477  Sterimol/B3: 4.53678
  Sterimol/B4: 5.17257  Sterimol/L: 13.4207 
 
 Surface and Volume Properties
  Accessible surface: 500.385  Positive charged surface: 286.075  Negative charged surface: 214.311  Volume: 253.75
  Hydrophobic surface: 216.202  Hydrophilic surface: 284.183
 
 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


MMs02426904
NCID-ZINC05004680