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IFLAB-ZINC04243279

 MMsINC code: MMs02028409
Type: Neutral
Formula: C9H9ClN4O
SMILES:   Clc1nc(NCc2occc2)c(N)cn1
InChI:   InChI=1/C9H9ClN4O/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-15-6/h1-3,5H,4,11H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=46.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.651 g/mol  logS: -2.97184  SlogP: 2.1837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577882  Sterimol/B1: 2.99576  Sterimol/B2: 3.50297  Sterimol/B3: 4.01134
  Sterimol/B4: 5.58539  Sterimol/L: 12.5644 
 
 Surface and Volume Properties
  Accessible surface: 429.321  Positive charged surface: 228.877  Negative charged surface: 200.444  Volume: 195.375
  Hydrophobic surface: 306.254  Hydrophilic surface: 123.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.