MMsINC Database Search


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MMsINC code: MMs00642139

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₄O

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc2nn(nc2cc1C)-c1ccccc1

InChI:

InChI=1/C20H14Cl2N4O/c1-12-9-18-19(25-26(24-18)14-5-3-2-4-6-14)11-17(12)23-20(27)15-8-7-13(21)10-16(15)22/h2-11H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.022 kcal/mol

Physical Properties
Molecular Weight: 397.265 g/mol	logS: -6.47357	SlogP: 5.28802	Reactive groups: 0

Topological Properties
Globularity: 0.00792486	Sterimol/B1: 2.27877	Sterimol/B2: 2.89856	Sterimol/B3: 2.91994
Sterimol/B4: 8.66871	Sterimol/L: 20.5488

Surface and Volume Properties
Accessible surface: 632.612	Positive charged surface: 271.151	Negative charged surface: 361.461	Volume: 344.625
Hydrophobic surface: 566.471	Hydrophilic surface: 66.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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.