MMsINC Database Search


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MMsINC code: MMs00841515

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccccc1Cn1nc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C18H16ClN3O2/c19-16-9-5-4-6-14(16)12-22-11-10-17(21-22)20-18(23)13-24-15-7-2-1-3-8-15/h1-11H,12-13H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2541 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.57519	SlogP: 3.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0407963	Sterimol/B1: 3.66594	Sterimol/B2: 3.76188	Sterimol/B3: 4.07388
Sterimol/B4: 5.78627	Sterimol/L: 18.2581

Surface and Volume Properties
Accessible surface: 608.021	Positive charged surface: 329.632	Negative charged surface: 278.39	Volume: 316.75
Hydrophobic surface: 503.649	Hydrophilic surface: 104.372

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.