MMsINC Database Search


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MMsINC code: MMs02697049

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccc(Nc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C20H16ClN3/c21-16-10-12-17(13-11-16)22-20-23-18-8-4-5-9-19(18)24(20)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5918 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -6.42284	SlogP: 5.748	Reactive groups: 0

Topological Properties
Globularity: 0.127899	Sterimol/B1: 2.29079	Sterimol/B2: 2.43743	Sterimol/B3: 5.09496
Sterimol/B4: 10.0169	Sterimol/L: 15.2085

Surface and Volume Properties
Accessible surface: 577.518	Positive charged surface: 288.881	Negative charged surface: 288.636	Volume: 320.625
Hydrophobic surface: 543.893	Hydrophilic surface: 33.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.