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NCID-ZINC04715123

 MMsINC code: MMs02396102
Type: Neutral
Formula: C4H3ClN4O3
SMILES:   ClC=1N=C(NC(=O)C=1[N+](=O)[O-])N
InChI:   InChI=1/C4H3ClN4O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H3,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.63412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.546 g/mol  logS: -2.56011  SlogP: -0.7756  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.16902e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09827  Sterimol/B3: 4.00911
  Sterimol/B4: 4.71491  Sterimol/L: 9.97053 
 
 Surface and Volume Properties
  Accessible surface: 307.479  Positive charged surface: 128.456  Negative charged surface: 179.023  Volume: 128.125
  Hydrophobic surface: 62.0713  Hydrophilic surface: 245.4077
 
 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.