MMsINC Database Search


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MMsINC code: MMs00828902

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1cc(ccc1C)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C17H13ClN2O/c1-11-7-8-13(10-14(11)18)17(21)20-15-6-2-4-12-5-3-9-19-16(12)15/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3941 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -4.83817	SlogP: 4.44892	Reactive groups: 0

Topological Properties
Globularity: 0.0127166	Sterimol/B1: 2.69324	Sterimol/B2: 2.86095	Sterimol/B3: 4.31367
Sterimol/B4: 5.61653	Sterimol/L: 15.8374

Surface and Volume Properties
Accessible surface: 524.101	Positive charged surface: 274.253	Negative charged surface: 244.452	Volume: 275.75
Hydrophobic surface: 473.247	Hydrophilic surface: 50.854

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.