MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00291017

Type: Neutral
Formula: C₁₄H₈N₂O₄

SMILES:

OC=1c2c(cc([N+](=O)[O-])cc2)C(=O)C=1c1ncccc1

InChI:

InChI=1/C14H8N2O4/c17-13-9-5-4-8(16(19)20)7-10(9)14(18)12(13)11-3-1-2-6-15-11/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0339 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -3.45459	SlogP: 2.6124	Reactive groups: 1

Topological Properties
Globularity: 7.42445e-07	Sterimol/B1: 2.09944	Sterimol/B2: 2.10169	Sterimol/B3: 2.66436
Sterimol/B4: 5.59187	Sterimol/L: 15.6088

Surface and Volume Properties
Accessible surface: 454.573	Positive charged surface: 221.291	Negative charged surface: 233.282	Volume: 229.375
Hydrophobic surface: 292.101	Hydrophilic surface: 162.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00291019
ASINEX-ZINC03876768