MMsINC Database Search


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MMsINC code: MMs00428245

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃

SMILES:

Clc1cc2N(CC(=O)Nc3ncccc3C)C(=O)COc2cc1

InChI:

InChI=1/C16H14ClN3O3/c1-10-3-2-6-18-16(10)19-14(21)8-20-12-7-11(17)4-5-13(12)23-9-15(20)22/h2-7H,8-9H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5418 kcal/mol

Physical Properties
Molecular Weight: 331.759 g/mol	logS: -3.62451	SlogP: 2.40752	Reactive groups: 0

Topological Properties
Globularity: 0.159756	Sterimol/B1: 1.99403	Sterimol/B2: 5.41812	Sterimol/B3: 5.67686
Sterimol/B4: 6.55286	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 551.993	Positive charged surface: 313.859	Negative charged surface: 238.134	Volume: 290.125
Hydrophobic surface: 456.931	Hydrophilic surface: 95.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.