MMsINC Database Search


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MMsINC code: MMs00637283

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H14ClN3O3/c1-10-15(16(22-25-10)11-6-2-4-8-13(11)19)18(24)21-14-9-5-3-7-12(14)17(20)23/h2-9H,1H3,(H2,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2138 kcal/mol

Physical Properties
Molecular Weight: 355.781 g/mol	logS: -5.6962	SlogP: 3.65462	Reactive groups: 0

Topological Properties
Globularity: 0.222645	Sterimol/B1: 2.31966	Sterimol/B2: 3.41892	Sterimol/B3: 4.99778
Sterimol/B4: 10.016	Sterimol/L: 13.0702

Surface and Volume Properties
Accessible surface: 557.509	Positive charged surface: 273.166	Negative charged surface: 284.343	Volume: 311.5
Hydrophobic surface: 434.068	Hydrophilic surface: 123.441

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.