MMsINC Database Search


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MMsINC code: MMs03233595

Type: Neutral
Formula: C₂₁H₁₆ClN₃

SMILES:

Clc1ccc(cc1)\C=N\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H16ClN3/c22-18-12-10-16(11-13-18)14-23-21-24-19-8-4-5-9-20(19)25(21)15-17-6-2-1-3-7-17/h1-14H,15H2/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3493 kcal/mol

Physical Properties
Molecular Weight: 345.833 g/mol	logS: -6.72726	SlogP: 5.755	Reactive groups: 0

Topological Properties
Globularity: 0.0668083	Sterimol/B1: 2.18313	Sterimol/B2: 2.3014	Sterimol/B3: 4.93924
Sterimol/B4: 9.71022	Sterimol/L: 16.9239

Surface and Volume Properties
Accessible surface: 598.866	Positive charged surface: 299.077	Negative charged surface: 299.789	Volume: 334.5
Hydrophobic surface: 544.437	Hydrophilic surface: 54.429

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.