MMsINC Database Search


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MMsINC code: MMs01540187

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccccc2)c(cc1)C#N

InChI:

InChI=1/C19H15ClN4O3/c1-19(13-5-3-2-4-6-13)17(26)24(18(27)23-19)11-16(25)22-15-9-14(20)8-7-12(15)10-21/h2-9H,11H2,1H3,(H,22,25)(H,23,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9415 kcal/mol

Physical Properties
Molecular Weight: 382.807 g/mol	logS: -5.21125	SlogP: 2.92888	Reactive groups: 0

Topological Properties
Globularity: 0.112315	Sterimol/B1: 2.62767	Sterimol/B2: 3.47094	Sterimol/B3: 4.88707
Sterimol/B4: 7.5418	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 621.304	Positive charged surface: 301.081	Negative charged surface: 320.223	Volume: 336.875
Hydrophobic surface: 416.221	Hydrophilic surface: 205.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.