MMsINC Database Search


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MMsINC code: MMs00566664

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)Cn1ccnc1

InChI:

InChI=1/C18H16ClN3O/c19-16-5-1-14(2-6-16)11-18(23)21-17-7-3-15(4-8-17)12-22-10-9-20-13-22/h1-10,13H,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6157 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -4.41676	SlogP: 4.03237	Reactive groups: 0

Topological Properties
Globularity: 0.0592558	Sterimol/B1: 2.87023	Sterimol/B2: 3.76203	Sterimol/B3: 4.45656
Sterimol/B4: 4.95811	Sterimol/L: 18.6271

Surface and Volume Properties
Accessible surface: 589.488	Positive charged surface: 352.041	Negative charged surface: 237.447	Volume: 308.875
Hydrophobic surface: 504.69	Hydrophilic surface: 84.798

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.