MMsINC Database Search


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MMsINC code: MMs02194697

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C19H14ClN3O2/c20-14-6-7-17(23-18(24)13-8-10-21-11-9-13)16(12-14)19(25)22-15-4-2-1-3-5-15/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6325 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.80101	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.0224386	Sterimol/B1: 2.57983	Sterimol/B2: 2.85649	Sterimol/B3: 2.92743
Sterimol/B4: 10.5653	Sterimol/L: 15.6565

Surface and Volume Properties
Accessible surface: 590.059	Positive charged surface: 319.604	Negative charged surface: 270.456	Volume: 316.5
Hydrophobic surface: 515.713	Hydrophilic surface: 74.346

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.