MMsINC Database Search


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MMsINC code: MMs00885312

Type: Neutral
Formula: C₂₄H₁₇ClN₄

SMILES:

Clc1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H17ClN4/c25-18-11-13-19(14-12-18)28-23-22-21(17-7-3-1-4-8-17)15-29(24(22)27-16-26-23)20-9-5-2-6-10-20/h1-16H,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.454 kcal/mol

Physical Properties
Molecular Weight: 396.881 g/mol	logS: -8.62482	SlogP: 6.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0534607	Sterimol/B1: 2.3321	Sterimol/B2: 3.10999	Sterimol/B3: 3.29523
Sterimol/B4: 9.99364	Sterimol/L: 18.345

Surface and Volume Properties
Accessible surface: 651.148	Positive charged surface: 342.91	Negative charged surface: 303.951	Volume: 376
Hydrophobic surface: 594.641	Hydrophilic surface: 56.507

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: 0

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Ions/Tautomers related molecules: no related molecules available.