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NCID-ZINC05519719

 MMsINC code: MMs02470175
Type: Neutral
Formula: C9H12ClN3O5
SMILES:   Clc1n(cnc1C(=O)N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C9H12ClN3O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1H2,(H2,11,17)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.664 g/mol  logS: -0.89829  SlogP: -1.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940435  Sterimol/B1: 2.87411  Sterimol/B2: 2.97598  Sterimol/B3: 4.18423
  Sterimol/B4: 5.08656  Sterimol/L: 13.7558 
 
 Surface and Volume Properties
  Accessible surface: 448.517  Positive charged surface: 300.673  Negative charged surface: 147.843  Volume: 220.625
  Hydrophobic surface: 201.044  Hydrophilic surface: 247.473
 
 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


MMs02470176
NCID-ZINC05519719