MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01520961

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O)C

InChI:

InChI=1/C19H15ClN4O3/c1-19(13-6-8-14(20)9-7-13)17(26)24(18(27)23-19)11-16(25)22-15-5-3-2-4-12(15)10-21/h2-9H,11H2,1H3,(H,22,25)(H,23,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8275 kcal/mol

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

Topological Properties
Globularity: 0.0700016	Sterimol/B1: 2.21219	Sterimol/B2: 4.04067	Sterimol/B3: 4.63439
Sterimol/B4: 7.51005	Sterimol/L: 18.9132

Surface and Volume Properties
Accessible surface: 615.876	Positive charged surface: 293.609	Negative charged surface: 322.266	Volume: 337.125
Hydrophobic surface: 414.747	Hydrophilic surface: 201.129

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.