MMsINC Database Search


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MMsINC code: MMs00157515

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCc1cccnc1

InChI:

InChI=1/C17H13Cl2N3O2/c1-10-14(17(23)21-9-11-4-3-7-20-8-11)16(22-24-10)15-12(18)5-2-6-13(15)19/h2-8H,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4269 kcal/mol

Physical Properties
Molecular Weight: 362.216 g/mol	logS: -4.86427	SlogP: 4.54822	Reactive groups: 0

Topological Properties
Globularity: 0.165967	Sterimol/B1: 2.40583	Sterimol/B2: 4.66837	Sterimol/B3: 4.75435
Sterimol/B4: 9.74212	Sterimol/L: 12.9478

Surface and Volume Properties
Accessible surface: 569.992	Positive charged surface: 284.913	Negative charged surface: 285.079	Volume: 313.375
Hydrophobic surface: 506.329	Hydrophilic surface: 63.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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.