MMsINC Database Search


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MMsINC code: MMs00860785

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4)cc3n2)cc1

InChI:

InChI=1/C20H15ClN4O/c1-13-11-18-19(24-25(23-18)16-9-7-15(21)8-10-16)12-17(13)22-20(26)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.771 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -5.73928	SlogP: 4.63462	Reactive groups: 0

Topological Properties
Globularity: 0.0073101	Sterimol/B1: 2.2863	Sterimol/B2: 2.37169	Sterimol/B3: 2.87509
Sterimol/B4: 8.1352	Sterimol/L: 20.5289

Surface and Volume Properties
Accessible surface: 617.343	Positive charged surface: 285.138	Negative charged surface: 332.205	Volume: 330.125
Hydrophobic surface: 542.359	Hydrophilic surface: 74.984

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.