MMsINC Database Search


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MMsINC code: MMs00695918

Type: Neutral
Formula: C₂₁H₁₆ClN₃

SMILES:

Clc1ccccc1-c1nc(Nc2ccccc2C)c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3/c1-14-8-2-6-12-18(14)23-21-16-10-4-7-13-19(16)24-20(25-21)15-9-3-5-11-17(15)22/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.32 kcal/mol

Physical Properties
Molecular Weight: 345.833 g/mol	logS: -7.64642	SlogP: 6.00222	Reactive groups: 0

Topological Properties
Globularity: 0.0338146	Sterimol/B1: 3.16075	Sterimol/B2: 3.21353	Sterimol/B3: 5.67025
Sterimol/B4: 8.0713	Sterimol/L: 14.1871

Surface and Volume Properties
Accessible surface: 570.148	Positive charged surface: 295.797	Negative charged surface: 264.223	Volume: 328.25
Hydrophobic surface: 539.635	Hydrophilic surface: 30.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.