MMsINC Database Search


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MMsINC code: MMs01960531

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NC(CC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16ClN3O/c1-2-13(16-19-14-5-3-4-6-15(14)20-16)21-17(22)11-7-9-12(18)10-8-11/h3-10,13H,2H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9235 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.8137	SlogP: 4.1929	Reactive groups: 0

Topological Properties
Globularity: 0.0858563	Sterimol/B1: 2.22089	Sterimol/B2: 2.96789	Sterimol/B3: 4.71994
Sterimol/B4: 8.5845	Sterimol/L: 16.5463

Surface and Volume Properties
Accessible surface: 559.556	Positive charged surface: 294.374	Negative charged surface: 265.182	Volume: 293.125
Hydrophobic surface: 476.01	Hydrophilic surface: 83.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.