MMsINC Database Search


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MMsINC code: MMs03852352

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1cc(NC(=O)N(Cc2cccnc2)C2CC2)ccc1

InChI:

InChI=1/C16H16ClN3O/c17-13-4-1-5-14(9-13)19-16(21)20(15-6-7-15)11-12-3-2-8-18-10-12/h1-5,8-10,15H,6-7,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7118 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -3.11863	SlogP: 4.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0842365	Sterimol/B1: 2.72852	Sterimol/B2: 4.37618	Sterimol/B3: 4.50741
Sterimol/B4: 5.86533	Sterimol/L: 14.5553

Surface and Volume Properties
Accessible surface: 525.685	Positive charged surface: 300.252	Negative charged surface: 225.433	Volume: 284.875
Hydrophobic surface: 439.283	Hydrophilic surface: 86.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.