MMsINC Database Search


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MMsINC code: MMs01020360

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.712 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.69545	SlogP: 4.94304	Reactive groups: 0

Topological Properties
Globularity: 0.0470502	Sterimol/B1: 2.03707	Sterimol/B2: 3.79242	Sterimol/B3: 4.38089
Sterimol/B4: 8.97217	Sterimol/L: 18.6907

Surface and Volume Properties
Accessible surface: 632.266	Positive charged surface: 328.475	Negative charged surface: 298.97	Volume: 350.75
Hydrophobic surface: 593.597	Hydrophilic surface: 38.669

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.