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PUBCHEM-ZINC06119266

 MMsINC code: MMs03548233
Type: Neutral
Formula: C9H10ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)C1OC(OC1)CO)N
InChI:   InChI=1/C9H10ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.664 g/mol  logS: -2.72716  SlogP: 0.0212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430569  Sterimol/B1: 2.57263  Sterimol/B2: 3.38035  Sterimol/B3: 3.47976
  Sterimol/B4: 5.71782  Sterimol/L: 13.7093 
 
 Surface and Volume Properties
  Accessible surface: 454.668  Positive charged surface: 299.254  Negative charged surface: 155.414  Volume: 217.625
  Hydrophobic surface: 237.538  Hydrophilic surface: 217.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.