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PUBCHEM-ZINC02011021

 MMsINC code: MMs02849165
Type: Neutral
Formula: C9H8ClN5O
SMILES:   Clc1ccc(Oc2nc(nc(n2)N)N)cc1
InChI:   InChI=1/C9H8ClN5O/c10-5-1-3-6(4-2-5)16-9-14-7(11)13-8(12)15-9/h1-4H,(H4,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-45.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.65 g/mol  logS: -4.21418  SlogP: 1.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096877  Sterimol/B1: 2.33225  Sterimol/B2: 3.18113  Sterimol/B3: 4.49513
  Sterimol/B4: 4.7424  Sterimol/L: 14.0464 
 
 Surface and Volume Properties
  Accessible surface: 435.664  Positive charged surface: 247.818  Negative charged surface: 187.846  Volume: 197.25
  Hydrophobic surface: 226.946  Hydrophilic surface: 208.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.