MMsINC Database Search


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MMsINC code: MMs00921117

Type: Neutral
Formula: C₁₈H₁₃ClFN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1F

InChI:

InChI=1/C18H13ClFN5/c1-11-3-2-4-13(7-11)25-18-14(9-23-25)17(21-10-22-18)24-12-5-6-16(20)15(19)8-12/h2-10H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4604 kcal/mol

Physical Properties
Molecular Weight: 353.788 g/mol	logS: -6.4876	SlogP: 4.66002	Reactive groups: 0

Topological Properties
Globularity: 0.031692	Sterimol/B1: 3.08454	Sterimol/B2: 3.46564	Sterimol/B3: 4.03257
Sterimol/B4: 5.42798	Sterimol/L: 18.3622

Surface and Volume Properties
Accessible surface: 578.339	Positive charged surface: 312.773	Negative charged surface: 260.649	Volume: 313.375
Hydrophobic surface: 506.83	Hydrophilic surface: 71.509

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.