MMsINC Database Search


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MMsINC code: MMs02046114

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C18H14ClN5/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(19)9-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4486 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -6.19262	SlogP: 4.52092	Reactive groups: 0

Topological Properties
Globularity: 0.02334	Sterimol/B1: 2.82835	Sterimol/B2: 3.72224	Sterimol/B3: 4.17126
Sterimol/B4: 5.32838	Sterimol/L: 18.268

Surface and Volume Properties
Accessible surface: 580.714	Positive charged surface: 324.929	Negative charged surface: 249.836	Volume: 309.625
Hydrophobic surface: 506.346	Hydrophilic surface: 74.368

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.