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CHEMBLOCK-ZINC04180891

 MMsINC code: MMs00545365
Type: Neutral
Formula: C12H15N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CCCCC1C
InChI:   InChI=1/C12H15N3O4/c1-9-4-2-3-7-13(9)11-6-5-10(14(16)17)8-12(11)15(18)19/h5-6,8-9H,2-4,7H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -3.97411  SlogP: 2.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210075  Sterimol/B1: 2.43599  Sterimol/B2: 4.45946  Sterimol/B3: 4.59663
  Sterimol/B4: 5.92513  Sterimol/L: 13.4736 
 
 Surface and Volume Properties
  Accessible surface: 443.116  Positive charged surface: 231.367  Negative charged surface: 211.749  Volume: 235.25
  Hydrophobic surface: 275.176  Hydrophilic surface: 167.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.