MMsINC Database Search


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MMsINC code: MMs01025934

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1ccc(NC(=O)CCCN2c3ncccc3-n3c(ccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3902 kcal/mol

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

Topological Properties
Globularity: 0.0798661	Sterimol/B1: 2.56336	Sterimol/B2: 3.66849	Sterimol/B3: 5.00588
Sterimol/B4: 8.22476	Sterimol/L: 18.7453

Surface and Volume Properties
Accessible surface: 634.961	Positive charged surface: 342.813	Negative charged surface: 292.149	Volume: 346.125
Hydrophobic surface: 522.977	Hydrophilic surface: 111.984

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.