MMsINC Database Search


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MMsINC code: MMs00592849

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10ClN3O4/c14-9-1-6-12(15-7-9)16-13(18)8-21-11-4-2-10(3-5-11)17(19)20/h1-7H,8H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3691 kcal/mol

Physical Properties
Molecular Weight: 307.693 g/mol	logS: -4.00933	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.00293528	Sterimol/B1: 2.27985	Sterimol/B2: 2.46977	Sterimol/B3: 2.78132
Sterimol/B4: 5.04747	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 523.787	Positive charged surface: 242.378	Negative charged surface: 281.408	Volume: 253.125
Hydrophobic surface: 370.456	Hydrophilic surface: 153.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.