MMsINC Database Search


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MMsINC code: MMs00529163

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N\N=C\c1occc1

InChI:

InChI=1/C19H14ClN3O3/c20-15-7-3-13(4-8-15)18(24)22-16-9-5-14(6-10-16)19(25)23-21-12-17-2-1-11-26-17/h1-12H,(H,22,24)(H,23,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.719 kcal/mol

Physical Properties
Molecular Weight: 367.792 g/mol	logS: -5.994	SlogP: 3.9492	Reactive groups: 0

Topological Properties
Globularity: 0.00578647	Sterimol/B1: 2.53185	Sterimol/B2: 2.81034	Sterimol/B3: 3.46616
Sterimol/B4: 4.36983	Sterimol/L: 23.5991

Surface and Volume Properties
Accessible surface: 640.354	Positive charged surface: 296.618	Negative charged surface: 343.736	Volume: 328.5
Hydrophobic surface: 510.02	Hydrophilic surface: 130.334

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

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Ions/Tautomers related molecules: no related molecules available.