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MDPI-ZINC03852445

 MMsINC code: MMs02183886
Type: Neutral
Formula: C6H6ClN5O
SMILES:   ClCc1n[nH]c2NC(=O)N=C(N)c12
InChI:   InChI=1/C6H6ClN5O/c7-1-2-3-4(8)9-6(13)10-5(3)12-11-2/h1H2,(H4,8,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=22.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.601 g/mol  logS: -1.77772  SlogP: 0.6657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414291  Sterimol/B1: 2.05512  Sterimol/B2: 3.72573  Sterimol/B3: 3.91822
  Sterimol/B4: 4.90557  Sterimol/L: 10.6438 
 
 Surface and Volume Properties
  Accessible surface: 342.416  Positive charged surface: 171.517  Negative charged surface: 170.899  Volume: 155.25
  Hydrophobic surface: 51.3865  Hydrophilic surface: 291.0295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.