MMsINC Database Search


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MMsINC code: MMs02142763

Type: Neutral
Formula: C₁₇H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)-c1nn(C)c(NC(=O)Nc2ccccc2)c1

InChI:

InChI=1/C17H15ClN4O/c1-22-16(20-17(23)19-14-5-3-2-4-6-14)11-15(21-22)12-7-9-13(18)10-8-12/h2-11H,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2967 kcal/mol

Physical Properties
Molecular Weight: 326.787 g/mol	logS: -5.02283	SlogP: 4.7437	Reactive groups: 0

Topological Properties
Globularity: 0.0135443	Sterimol/B1: 1.97557	Sterimol/B2: 2.66297	Sterimol/B3: 2.83841
Sterimol/B4: 9.74648	Sterimol/L: 17.203

Surface and Volume Properties
Accessible surface: 576.79	Positive charged surface: 311.852	Negative charged surface: 264.938	Volume: 301.375
Hydrophobic surface: 503.612	Hydrophilic surface: 73.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.