MMsINC Database Search


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MMsINC code: MMs00010755

Type: Neutral
Formula: C₁₃H₈N₂O₄

SMILES:

O=[N+]([O-])c1cc2Cc3cc([N+](=O)[O-])ccc3-c2cc1

InChI:

InChI=1/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5143 kcal/mol

Physical Properties
Molecular Weight: 256.217 g/mol	logS: -5.8626	SlogP: 3.07417	Reactive groups: 0

Topological Properties
Globularity: 0.0056378	Sterimol/B1: 2.37717	Sterimol/B2: 2.37994	Sterimol/B3: 2.7765
Sterimol/B4: 5.11148	Sterimol/L: 15.0527

Surface and Volume Properties
Accessible surface: 435.775	Positive charged surface: 162.187	Negative charged surface: 261.786	Volume: 218.125
Hydrophobic surface: 270.966	Hydrophilic surface: 164.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.