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NCID-ZINC04430653

 MMsINC code: MMs02388325
Type: Neutral
Formula: C4H3ClN4O3
SMILES:   ClC=1NC(=O)C([N+](=O)[O-])=C(N=1)N
InChI:   InChI=1/C4H3ClN4O3/c5-4-7-2(6)1(9(11)12)3(10)8-4/h(H3,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.06483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.546 g/mol  logS: -2.36022  SlogP: -0.8845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000649732  Sterimol/B1: 2.097  Sterimol/B2: 2.09893  Sterimol/B3: 3.71485
  Sterimol/B4: 4.4245  Sterimol/L: 10.1214 
 
 Surface and Volume Properties
  Accessible surface: 316.692  Positive charged surface: 119.796  Negative charged surface: 196.896  Volume: 128.5
  Hydrophobic surface: 0  Hydrophilic surface: 316.692
 
 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.