MMsINC Database Search


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MMsINC code: MMs02346851

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1cc2nc([nH]c2cc1)Cc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.609 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.224	SlogP: 3.81567	Reactive groups: 0

Topological Properties
Globularity: 0.122827	Sterimol/B1: 2.27341	Sterimol/B2: 3.86674	Sterimol/B3: 5.24424
Sterimol/B4: 5.6116	Sterimol/L: 15.2227

Surface and Volume Properties
Accessible surface: 506.398	Positive charged surface: 295.538	Negative charged surface: 210.86	Volume: 252.875
Hydrophobic surface: 456.59	Hydrophilic surface: 49.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.