MMsINC Database Search


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MMsINC code: MMs00184167

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1cc2nn(nc2cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H17ClN4O/c1-13-7-9-16(11-14(13)2)26-24-19-10-8-15(12-20(19)25-26)23-21(27)17-5-3-4-6-18(17)22/h3-12H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.949 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.52665	SlogP: 4.94304	Reactive groups: 0

Topological Properties
Globularity: 0.00931391	Sterimol/B1: 2.89217	Sterimol/B2: 3.18385	Sterimol/B3: 3.24997
Sterimol/B4: 5.53927	Sterimol/L: 20.9162

Surface and Volume Properties
Accessible surface: 642.021	Positive charged surface: 321.798	Negative charged surface: 320.223	Volume: 348.25
Hydrophobic surface: 569.274	Hydrophilic surface: 72.747

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.