MMsINC Database Search


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MMsINC code: MMs02122101

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)Cc1nc(OC)c2c(n1)cccc2

InChI:

InChI=1/C16H13ClN2O/c1-20-16-13-4-2-3-5-14(13)18-15(19-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7672 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.8651	SlogP: 3.88257	Reactive groups: 0

Topological Properties
Globularity: 0.118125	Sterimol/B1: 2.37534	Sterimol/B2: 4.08191	Sterimol/B3: 4.34151
Sterimol/B4: 8.34834	Sterimol/L: 14.4514

Surface and Volume Properties
Accessible surface: 519.691	Positive charged surface: 298.831	Negative charged surface: 215.177	Volume: 265.625
Hydrophobic surface: 484.938	Hydrophilic surface: 34.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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.