MMsINC Database Search


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MMsINC code: MMs00612494

Type: Neutral
Formula: C₁₇H₁₁ClFN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1F

InChI:

InChI=1/C17H11ClFN5/c18-14-8-11(6-7-15(14)19)23-16-13-9-22-24(17(13)21-10-20-16)12-4-2-1-3-5-12/h1-10H,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9067 kcal/mol

Physical Properties
Molecular Weight: 339.761 g/mol	logS: -6.01368	SlogP: 4.3516	Reactive groups: 0

Topological Properties
Globularity: 0.027505	Sterimol/B1: 2.82734	Sterimol/B2: 3.72547	Sterimol/B3: 4.15719
Sterimol/B4: 5.14404	Sterimol/L: 17.6044

Surface and Volume Properties
Accessible surface: 549.533	Positive charged surface: 289.181	Negative charged surface: 254.807	Volume: 295
Hydrophobic surface: 477.803	Hydrophilic surface: 71.73

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.