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NCID-ZINC01659764

 MMsINC code: MMs02297299
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-6-2-15(10-5(6)1-13-4-14-10)11-9(18)8(17)7(3-16)19-11/h1-2,4,7-9,11,16-18H,3H2/t7-,8+,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -2.00759  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943262  Sterimol/B1: 3.41855  Sterimol/B2: 3.44206  Sterimol/B3: 4.94466
  Sterimol/B4: 5.10342  Sterimol/L: 12.8763 
 
 Surface and Volume Properties
  Accessible surface: 469.166  Positive charged surface: 302.922  Negative charged surface: 160.157  Volume: 235.375
  Hydrophobic surface: 256.915  Hydrophilic surface: 212.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02297300
NCID-ZINC01659764