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NCID-ZINC04517247

 MMsINC code: MMs02388869
Type: Ionized
Formula: C11H12N3O6-
SMILES:   O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC
InChI:   InChI=1/C11H13N3O6/c1-2-3-9(11(15)16)12-8-5-4-7(13(17)18)6-10(8)14(19)20/h4-6,9,12H,2-3H2,1H3,(H,15,16)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.232 g/mol  logS: -4.06229  SlogP: 0.8335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133491  Sterimol/B1: 2.30356  Sterimol/B2: 3.75794  Sterimol/B3: 5.14144
  Sterimol/B4: 6.53063  Sterimol/L: 13.843 
 
 Surface and Volume Properties
  Accessible surface: 474.168  Positive charged surface: 197.71  Negative charged surface: 276.458  Volume: 235.625
  Hydrophobic surface: 219.214  Hydrophilic surface: 254.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02388868
NCID-ZINC04517247