MMsINC Database Search


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MMsINC code: MMs00096031

Type: Neutral
Formula: C₁₃H₈N₂O₄

SMILES:

o1c2c(nc1-c1ccc(O)cc1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C13H8N2O4/c16-10-4-1-8(2-5-10)13-14-11-7-9(15(17)18)3-6-12(11)19-13/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7767 kcal/mol

Physical Properties
Molecular Weight: 256.217 g/mol	logS: -5.12883	SlogP: 3.1086	Reactive groups: 0

Topological Properties
Globularity: 0.00170493	Sterimol/B1: 2.13009	Sterimol/B2: 2.19345	Sterimol/B3: 3.08572
Sterimol/B4: 5.17851	Sterimol/L: 16.0116

Surface and Volume Properties
Accessible surface: 452.119	Positive charged surface: 214.724	Negative charged surface: 237.395	Volume: 218.75
Hydrophobic surface: 280.478	Hydrophilic surface: 171.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.