MMsINC Database Search


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MMsINC code: MMs00285807

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H13ClN2O/c1-21-14-9-7-13(8-10-14)16-11-15(19-17(18)20-16)12-5-3-2-4-6-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0167 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -6.46451	SlogP: 4.4726	Reactive groups: 1

Topological Properties
Globularity: 0.00299338	Sterimol/B1: 2.37407	Sterimol/B2: 2.37632	Sterimol/B3: 3.09071
Sterimol/B4: 8.56505	Sterimol/L: 16.4959

Surface and Volume Properties
Accessible surface: 539.608	Positive charged surface: 267.468	Negative charged surface: 260.761	Volume: 278.875
Hydrophobic surface: 491.521	Hydrophilic surface: 48.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.