MMsINC Database Search


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MMsINC code: MMs02067789

Type: Neutral
Formula: C₁₉H₁₄ClN₅O₃

SMILES:

Clc1ccccc1-c1nc(c2NC(=O)N(c2n1)c1cc(OC)ccc1)C(=O)N

InChI:

InChI=1/C19H14ClN5O3/c1-28-11-6-4-5-10(9-11)25-18-15(23-19(25)27)14(16(21)26)22-17(24-18)12-7-2-3-8-13(12)20/h2-9H,1H3,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3549 kcal/mol

Physical Properties
Molecular Weight: 395.806 g/mol	logS: -6.41391	SlogP: 3.5881	Reactive groups: 0

Topological Properties
Globularity: 0.0251643	Sterimol/B1: 3.09989	Sterimol/B2: 3.893	Sterimol/B3: 5.47402
Sterimol/B4: 7.01215	Sterimol/L: 16.3763

Surface and Volume Properties
Accessible surface: 612.091	Positive charged surface: 351.404	Negative charged surface: 256.548	Volume: 335.75
Hydrophobic surface: 417.387	Hydrophilic surface: 194.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.