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PUBCHEM-ZINC01589050

 MMsINC code: MMs02815527
Type: Neutral
Formula: C11H13ClN6O4
SMILES:   ClC(Cn1cc([N+](=O)[O-])nc1C)Cn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C11H13ClN6O4/c1-7-13-10(17(19)20)5-15(7)3-9(12)4-16-6-11(18(21)22)14-8(16)2/h5-6,9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.716 g/mol  logS: -3.12852  SlogP: 2.77314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103749  Sterimol/B1: 2.13665  Sterimol/B2: 3.44471  Sterimol/B3: 3.83121
  Sterimol/B4: 7.32186  Sterimol/L: 15.8452 
 
 Surface and Volume Properties
  Accessible surface: 521.237  Positive charged surface: 227.235  Negative charged surface: 294.001  Volume: 265
  Hydrophobic surface: 233.499  Hydrophilic surface: 287.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.