MMsINC Database Search


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MMsINC code: MMs02096320

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ncccc1-c1nc2c(n1Cc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C20H16ClN3O/c1-25-15-7-4-6-14(12-15)13-24-18-10-3-2-9-17(18)23-20(24)16-8-5-11-22-19(16)21/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9954 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -5.98994	SlogP: 5.075	Reactive groups: 0

Topological Properties
Globularity: 0.157652	Sterimol/B1: 3.79326	Sterimol/B2: 4.37356	Sterimol/B3: 4.50566
Sterimol/B4: 8.74522	Sterimol/L: 14.0564

Surface and Volume Properties
Accessible surface: 572.347	Positive charged surface: 333.492	Negative charged surface: 238.856	Volume: 329.625
Hydrophobic surface: 515.653	Hydrophilic surface: 56.694

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.