MMsINC Database Search


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MMsINC code: MMs02712918

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2nc(cc(c2)C)C)c(OC)cc1

InChI:

InChI=1/C15H16ClN3O2/c1-9-6-10(2)17-14(7-9)19-15(20)18-12-8-11(16)4-5-13(12)21-3/h4-8H,1-3H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9826 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.87715	SlogP: 4.00444	Reactive groups: 0

Topological Properties
Globularity: 0.0230531	Sterimol/B1: 2.86229	Sterimol/B2: 2.94465	Sterimol/B3: 3.19898
Sterimol/B4: 7.80371	Sterimol/L: 15.4975

Surface and Volume Properties
Accessible surface: 558.648	Positive charged surface: 347.748	Negative charged surface: 210.9	Volume: 282
Hydrophobic surface: 483.491	Hydrophilic surface: 75.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.