MMsINC Database Search


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MMsINC code: MMs00222475

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1cc(NCc2ccc(cc2)C#N)c(OC)cc1

InChI:

InChI=1/C15H13ClN2O/c1-19-15-7-6-13(16)8-14(15)18-10-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9623 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.08484	SlogP: 4.09878	Reactive groups: 0

Topological Properties
Globularity: 0.0700632	Sterimol/B1: 2.4698	Sterimol/B2: 3.62814	Sterimol/B3: 3.63183
Sterimol/B4: 8.63468	Sterimol/L: 15.8675

Surface and Volume Properties
Accessible surface: 522.789	Positive charged surface: 289.53	Negative charged surface: 233.258	Volume: 260.625
Hydrophobic surface: 423.804	Hydrophilic surface: 98.985

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.