MMsINC Database Search


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MMsINC code: MMs00674275

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1ccc(NC(=O)Nc2ccccc2-c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C20H15ClN4O/c21-13-9-11-14(12-10-13)22-20(26)25-16-6-2-1-5-15(16)19-23-17-7-3-4-8-18(17)24-19/h1-12H,(H,23,24)(H2,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5903 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -7.0917	SlogP: 5.5273	Reactive groups: 0

Topological Properties
Globularity: 0.0424139	Sterimol/B1: 2.4218	Sterimol/B2: 3.11501	Sterimol/B3: 3.62989
Sterimol/B4: 10.4354	Sterimol/L: 17.3326

Surface and Volume Properties
Accessible surface: 608.994	Positive charged surface: 311.679	Negative charged surface: 297.315	Volume: 331.5
Hydrophobic surface: 538.5	Hydrophilic surface: 70.494

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.