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PUBCHEM-ZINC04087417

 MMsINC code: MMs03089162
Type: Neutral
Formula: C5H5ClN4O3
SMILES:   Clc1nc(N)c([N+](=O)[O-])c(OC)n1
InChI:   InChI=1/C5H5ClN4O3/c1-13-4-2(10(11)12)3(7)8-5(6)9-4/h1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.573 g/mol  logS: -2.80778  SlogP: 0.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042965  Sterimol/B1: 2.86425  Sterimol/B2: 2.86533  Sterimol/B3: 3.89138
  Sterimol/B4: 6.3055  Sterimol/L: 10.2037 
 
 Surface and Volume Properties
  Accessible surface: 362.254  Positive charged surface: 175.669  Negative charged surface: 186.585  Volume: 151.25
  Hydrophobic surface: 171.506  Hydrophilic surface: 190.748
 
 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.