MMsINC Database Search


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MMsINC code: MMs00120241

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C14H10ClN3O4/c15-10-6-5-8(7-12(10)18(21)22)14(20)17-11-4-2-1-3-9(11)13(16)19/h1-7H,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.263 kcal/mol

Physical Properties
Molecular Weight: 319.704 g/mol	logS: -5.13151	SlogP: 2.5994	Reactive groups: 0

Topological Properties
Globularity: 0.013797	Sterimol/B1: 2.4813	Sterimol/B2: 2.78215	Sterimol/B3: 3.33098
Sterimol/B4: 6.41925	Sterimol/L: 15.2078

Surface and Volume Properties
Accessible surface: 502.462	Positive charged surface: 215.921	Negative charged surface: 286.541	Volume: 261.875
Hydrophobic surface: 308.061	Hydrophilic surface: 194.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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.