MMsINC Database Search


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MMsINC code: MMs02370001

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1[nH]c2c(cccc2)c1C(=O)N(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8683 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.58433	SlogP: 4.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0618267	Sterimol/B1: 2.23221	Sterimol/B2: 4.85821	Sterimol/B3: 5.14382
Sterimol/B4: 5.24102	Sterimol/L: 14.9068

Surface and Volume Properties
Accessible surface: 494.55	Positive charged surface: 243.75	Negative charged surface: 247.647	Volume: 268
Hydrophobic surface: 446.56	Hydrophilic surface: 47.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.