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IBS-ZINC01722930

 MMsINC code: MMs01771880
Type: Neutral
Formula: C4H5ClN4O
SMILES:   Clc1nc([n+]([O-])c(N)c1)N
InChI:   InChI=1/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8)

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Potential Energy
Epot(MMFF94)=53.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.564 g/mol  logS: -2.02134  SlogP: -0.4672  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.56754e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 4.6364
  Sterimol/B4: 4.98137  Sterimol/L: 8.87977 
 
 Surface and Volume Properties
  Accessible surface: 300.027  Positive charged surface: 146.452  Negative charged surface: 153.575  Volume: 125.375
  Hydrophobic surface: 116.728  Hydrophilic surface: 183.299
 
 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.