MMsINC Database Search


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MMsINC code: MMs00865910

Type: Neutral
Formula: C₂₄H₁₈ClN₅

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCc2ncccc2)-c2ccccc2)ccc1

InChI:

InChI=1/C24H18ClN5/c25-18-9-6-11-20(13-18)30-15-21(17-7-2-1-3-8-17)22-23(28-16-29-24(22)30)27-14-19-10-4-5-12-26-19/h1-13,15-16H,14H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.078 kcal/mol

Physical Properties
Molecular Weight: 411.896 g/mol	logS: -7.46364	SlogP: 6.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0604534	Sterimol/B1: 2.47134	Sterimol/B2: 3.54181	Sterimol/B3: 3.88495
Sterimol/B4: 9.25033	Sterimol/L: 18.4936

Surface and Volume Properties
Accessible surface: 666.869	Positive charged surface: 383.829	Negative charged surface: 278.418	Volume: 389.25
Hydrophobic surface: 584.758	Hydrophilic surface: 82.111

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: 0

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Ions/Tautomers related molecules: no related molecules available.