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NCID-ZINC05180935

 MMsINC code: MMs02446291
Type: Neutral
Formula: C11H13ClN4O4
SMILES:   Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C11H13ClN4O4/c12-4-1-6(13)15-10-7(4)14-3-16(10)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-19H,2H2,(H2,13,15)/t5-,8+,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.702 g/mol  logS: -2.00853  SlogP: -0.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950352  Sterimol/B1: 3.56026  Sterimol/B2: 4.11629  Sterimol/B3: 4.41988
  Sterimol/B4: 4.64338  Sterimol/L: 13.8026 
 
 Surface and Volume Properties
  Accessible surface: 491.489  Positive charged surface: 329.984  Negative charged surface: 161.505  Volume: 244.875
  Hydrophobic surface: 251.815  Hydrophilic surface: 239.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02446292
NCID-ZINC05180935