MMsINC Database Search


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MMsINC code: MMs01025932

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1cc(NC(=O)CCCN2c3ncccc3-n3c(ccc3)C2=O)ccc1

InChI:

InChI=1/C20H17ClN4O2/c21-14-5-1-6-15(13-14)23-18(26)9-4-12-25-19-16(7-2-10-22-19)24-11-3-8-17(24)20(25)27/h1-3,5-8,10-11,13H,4,9,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3557 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -3.78492	SlogP: 3.9048	Reactive groups: 0

Topological Properties
Globularity: 0.0713259	Sterimol/B1: 2.15941	Sterimol/B2: 3.74044	Sterimol/B3: 5.54089
Sterimol/B4: 7.08013	Sterimol/L: 18.8662

Surface and Volume Properties
Accessible surface: 639.348	Positive charged surface: 343.547	Negative charged surface: 295.8	Volume: 345.375
Hydrophobic surface: 526.749	Hydrophilic surface: 112.599

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.