MMsINC Database Search


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MMsINC code: MMs02876370

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₂

SMILES:

Clc1ccc(NC(=O)N(NC(=O)NCC)c2ccccc2)cc1

InChI:

InChI=1/C16H17ClN4O2/c1-2-18-15(22)20-21(14-6-4-3-5-7-14)16(23)19-13-10-8-12(17)9-11-13/h3-11H,2H2,1H3,(H,19,23)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8258 kcal/mol

Physical Properties
Molecular Weight: 332.791 g/mol	logS: -4.33327	SlogP: 3.6126	Reactive groups: 0

Topological Properties
Globularity: 0.148437	Sterimol/B1: 2.39812	Sterimol/B2: 2.6497	Sterimol/B3: 5.68129
Sterimol/B4: 8.15135	Sterimol/L: 15.0757

Surface and Volume Properties
Accessible surface: 583.287	Positive charged surface: 312.877	Negative charged surface: 270.41	Volume: 305
Hydrophobic surface: 477.761	Hydrophilic surface: 105.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.