MMsINC Database Search


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MMsINC code: MMs00816856

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccccc1\C=C\c1onc(n1)-c1cc(ccc1)C

InChI:

InChI=1/C17H13ClN2O/c1-12-5-4-7-14(11-12)17-19-16(21-20-17)10-9-13-6-2-3-8-15(13)18/h2-11H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5235 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -6.63922	SlogP: 4.86882	Reactive groups: 0

Topological Properties
Globularity: 0.00195244	Sterimol/B1: 2.10478	Sterimol/B2: 2.51248	Sterimol/B3: 3.69895
Sterimol/B4: 5.8598	Sterimol/L: 18.3282

Surface and Volume Properties
Accessible surface: 549.199	Positive charged surface: 249.438	Negative charged surface: 299.762	Volume: 279.75
Hydrophobic surface: 495.491	Hydrophilic surface: 53.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.