MMsINC Database Search


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MMsINC code: MMs00061984

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H11ClN2O/c17-12-8-9-15(18-10-12)19-16(20)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.314 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -5.02016	SlogP: 4.1405	Reactive groups: 0

Topological Properties
Globularity: 0.000604962	Sterimol/B1: 2.15722	Sterimol/B2: 2.19975	Sterimol/B3: 3.13524
Sterimol/B4: 6.92753	Sterimol/L: 15.8245

Surface and Volume Properties
Accessible surface: 499.647	Positive charged surface: 241.93	Negative charged surface: 246.646	Volume: 256.375
Hydrophobic surface: 452.643	Hydrophilic surface: 47.004

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.