MMsINC Database Search


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MMsINC code: MMs00449271

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc2c(NC(=O)C(N=C2c2ccccc2)C)cc1

InChI:

InChI=1/C16H13ClN2O/c1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.176 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.96489	SlogP: 3.518	Reactive groups: 0

Topological Properties
Globularity: 0.154789	Sterimol/B1: 2.49629	Sterimol/B2: 3.22964	Sterimol/B3: 4.95045
Sterimol/B4: 7.75361	Sterimol/L: 12.0916

Surface and Volume Properties
Accessible surface: 482.494	Positive charged surface: 239.792	Negative charged surface: 242.702	Volume: 259.75
Hydrophobic surface: 387.194	Hydrophilic surface: 95.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.