MMsINC Database Search


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MMsINC code: MMs01756934

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2Nc1ccc(cc1)CC

InChI:

InChI=1/C20H18ClN5/c1-2-14-5-9-17(10-6-14)25-19-18-11-24-26(20(18)23-13-22-19)12-15-3-7-16(21)8-4-15/h3-11,13H,2,12H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.45 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -6.65188	SlogP: 5.10037	Reactive groups: 0

Topological Properties
Globularity: 0.0600125	Sterimol/B1: 3.59715	Sterimol/B2: 4.19812	Sterimol/B3: 4.66716
Sterimol/B4: 5.3831	Sterimol/L: 19.7718

Surface and Volume Properties
Accessible surface: 633.383	Positive charged surface: 386.056	Negative charged surface: 242.207	Volume: 344.625
Hydrophobic surface: 527.454	Hydrophilic surface: 105.929

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.