MMsINC Database Search


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MMsINC code: MMs02094403

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1nc(-c2ccccc2)c(cc1C#N)C(OCC)=O

InChI:

InChI=1/C15H11ClN2O2/c1-2-20-15(19)12-8-11(9-17)14(16)18-13(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8104 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.62734	SlogP: 3.45038	Reactive groups: 0

Topological Properties
Globularity: 0.0755115	Sterimol/B1: 2.52717	Sterimol/B2: 2.8287	Sterimol/B3: 3.37969
Sterimol/B4: 9.45484	Sterimol/L: 12.3089

Surface and Volume Properties
Accessible surface: 515.973	Positive charged surface: 269.034	Negative charged surface: 245.006	Volume: 257.375
Hydrophobic surface: 382.938	Hydrophilic surface: 133.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.