MMsINC Database Search


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MMsINC code: MMs02637128

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)NCc1ccncc1

InChI:

InChI=1/C15H13ClN2O/c16-14-4-2-1-3-13(14)5-6-15(19)18-11-12-7-9-17-10-8-12/h1-10H,11H2,(H,18,19)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9163 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.28088	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.0440255	Sterimol/B1: 2.56449	Sterimol/B2: 3.62221	Sterimol/B3: 3.62293
Sterimol/B4: 6.55452	Sterimol/L: 16.1272

Surface and Volume Properties
Accessible surface: 521.242	Positive charged surface: 285.973	Negative charged surface: 235.269	Volume: 257.75
Hydrophobic surface: 449.855	Hydrophilic surface: 71.387

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.