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NCID-ZINC04429560

 MMsINC code: MMs02387551
Type: Neutral
Formula: C5H3ClN4O
SMILES:   Clc1[nH]c2c(n1)N=CNC2=O
InChI:   InChI=1/C5H3ClN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-14.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.559 g/mol  logS: -2.49216  SlogP: 0.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20586e-07  Sterimol/B1: 2.09672  Sterimol/B2: 2.0978  Sterimol/B3: 2.58492
  Sterimol/B4: 5.00934  Sterimol/L: 10.6032 
 
 Surface and Volume Properties
  Accessible surface: 303.877  Positive charged surface: 148.591  Negative charged surface: 155.287  Volume: 126.75
  Hydrophobic surface: 100.993  Hydrophilic surface: 202.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.