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NCID-ZINC01669653

 MMsINC code: MMs02305711
Type: Neutral
Formula: C4H2ClN3O3
SMILES:   ClC=1N=CNC(=O)C=1[N+](=O)[O-]
InChI:   InChI=1/C4H2ClN3O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.531 g/mol  logS: -2.50918  SlogP: -0.062  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.58615e-07  Sterimol/B1: 2.09651  Sterimol/B2: 2.09758  Sterimol/B3: 3.98249
  Sterimol/B4: 4.58152  Sterimol/L: 9.23604 
 
 Surface and Volume Properties
  Accessible surface: 287.839  Positive charged surface: 117.087  Negative charged surface: 170.753  Volume: 120.125
  Hydrophobic surface: 84.701  Hydrophilic surface: 203.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.