MMsINC Database Search


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

MMsINC code: MMs01453022

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₄

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(cc1)C#N

InChI:

InChI=1/C16H15ClN4O4/c1-9(2)7-20-14(23)15(24)21(16(20)25)8-13(22)19-12-5-11(17)4-3-10(12)6-18/h3-5,9H,7-8H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3604 kcal/mol

Physical Properties
Molecular Weight: 362.773 g/mol	logS: -4.12821	SlogP: 1.59698	Reactive groups: 0

Topological Properties
Globularity: 0.0603776	Sterimol/B1: 2.24295	Sterimol/B2: 4.45567	Sterimol/B3: 6.07566
Sterimol/B4: 6.5306	Sterimol/L: 17.2398

Surface and Volume Properties
Accessible surface: 594.761	Positive charged surface: 298.473	Negative charged surface: 296.288	Volume: 312.125
Hydrophobic surface: 337.064	Hydrophilic surface: 257.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.