MMsINC Database Search


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MMsINC code: MMs01341303

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)c2ncc(nc2)C)cc1

InChI:

InChI=1/C19H14ClN3O2/c1-12-10-22-17(11-21-12)19(25)23-16-8-7-14(20)9-15(16)18(24)13-5-3-2-4-6-13/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.487 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.112	SlogP: 3.92172	Reactive groups: 0

Topological Properties
Globularity: 0.119555	Sterimol/B1: 3.90995	Sterimol/B2: 4.69972	Sterimol/B3: 5.38912
Sterimol/B4: 6.69036	Sterimol/L: 16.1633

Surface and Volume Properties
Accessible surface: 588.041	Positive charged surface: 317.256	Negative charged surface: 270.785	Volume: 317.625
Hydrophobic surface: 505.217	Hydrophilic surface: 82.824

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.