MMsINC Database Search


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MMsINC code: MMs00592940

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1ccc(NC(=O)\C(=C\c2oc(cc2)C)\C#N)cc1

InChI:

InChI=1/C15H11ClN2O2/c1-10-2-7-14(20-10)8-11(9-17)15(19)18-13-5-3-12(16)4-6-13/h2-8H,1H3,(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.686 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -5.0469	SlogP: 3.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0118212	Sterimol/B1: 2.43645	Sterimol/B2: 2.75885	Sterimol/B3: 2.89215
Sterimol/B4: 5.65792	Sterimol/L: 17.7534

Surface and Volume Properties
Accessible surface: 518.718	Positive charged surface: 243.334	Negative charged surface: 275.384	Volume: 258.25
Hydrophobic surface: 425.811	Hydrophilic surface: 92.907

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.