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NCID-ZINC05758662

 MMsINC code: MMs02494892
Type: Neutral
Formula: C5H4ClN5O
SMILES:   Clc1nc(NO)c2nc[nH]c2n1
InChI:   InChI=1/C5H4ClN5O/c6-5-9-3-2(7-1-8-3)4(10-5)11-12/h1,12H,(H2,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=39.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.574 g/mol  logS: -2.6435  SlogP: 0.8074  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.73934e-07  Sterimol/B1: 2.09701  Sterimol/B2: 2.09796  Sterimol/B3: 2.24146
  Sterimol/B4: 7.23237  Sterimol/L: 9.98656 
 
 Surface and Volume Properties
  Accessible surface: 339.307  Positive charged surface: 194.065  Negative charged surface: 145.242  Volume: 138.875
  Hydrophobic surface: 155.027  Hydrophilic surface: 184.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.