MMsINC Database Search


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MMsINC code: MMs00113831

Type: Neutral
Formula: C₂₀H₁₃ClN₂O

SMILES:

Clc1c2c(nccc2)c(\N=C\c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C20H13ClN2O/c21-17-8-9-18(20-15(17)6-3-11-22-20)23-12-16-14-5-2-1-4-13(14)7-10-19(16)24/h1-12,24H/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.436 kcal/mol

Physical Properties
Molecular Weight: 332.79 g/mol	logS: -6.14838	SlogP: 5.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0522647	Sterimol/B1: 2.32946	Sterimol/B2: 3.28218	Sterimol/B3: 4.12971
Sterimol/B4: 6.30469	Sterimol/L: 15.6348

Surface and Volume Properties
Accessible surface: 559.63	Positive charged surface: 293.382	Negative charged surface: 250.139	Volume: 306.375
Hydrophobic surface: 502.091	Hydrophilic surface: 57.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.