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CHEMBLOCK-ZINC03877614

 MMsINC code: MMs00540602
Type: Ionized
Formula: C10H10N3O6-
SMILES:   O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC
InChI:   InChI=1/C10H11N3O6/c1-2-7(10(14)15)11-8-4-3-6(12(16)17)5-9(8)13(18)19/h3-5,7,11H,2H2,1H3,(H,14,15)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.205 g/mol  logS: -3.54707  SlogP: 0.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130864  Sterimol/B1: 2.3136  Sterimol/B2: 4.31104  Sterimol/B3: 5.48447
  Sterimol/B4: 5.54753  Sterimol/L: 12.7448 
 
 Surface and Volume Properties
  Accessible surface: 442.954  Positive charged surface: 169.792  Negative charged surface: 273.162  Volume: 218
  Hydrophobic surface: 188.501  Hydrophilic surface: 254.453
 
 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:


MMs00540601
CHEMBLOCK-ZINC03877614