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NCID-ZINC01620247

 MMsINC code: MMs02268496
Type: Neutral
Formula: C10H11ClFN5O2
SMILES:   Clc1nc(nc2n(cnc12)C1OC(CC1F)CO)N
InChI:   InChI=1/C10H11ClFN5O2/c11-7-6-8(16-10(13)15-7)17(3-14-6)9-5(12)1-4(2-18)19-9/h3-5,9,18H,1-2H2,(H2,13,15,16)/t4-,5-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.682 g/mol  logS: -3.22925  SlogP: 1.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710202  Sterimol/B1: 3.29411  Sterimol/B2: 3.32587  Sterimol/B3: 3.49897
  Sterimol/B4: 5.77944  Sterimol/L: 13.6975 
 
 Surface and Volume Properties
  Accessible surface: 473.402  Positive charged surface: 299.889  Negative charged surface: 173.513  Volume: 228.75
  Hydrophobic surface: 244.684  Hydrophilic surface: 228.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.