MMsINC Database Search


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MMsINC code: MMs01724907

Type: Neutral
Formula: C₁₈H₁₄ClFN₃+

SMILES:

Clc1cc2c(-n3c(CN=C2c2ccccc2F)c[nH+]c3C)cc1

InChI:

InChI=1/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8499 kcal/mol

Physical Properties
Molecular Weight: 326.782 g/mol	logS: -5.14704	SlogP: 4.00972	Reactive groups: 0

Topological Properties
Globularity: 0.225632	Sterimol/B1: 2.38888	Sterimol/B2: 5.42372	Sterimol/B3: 5.92638
Sterimol/B4: 6.23124	Sterimol/L: 12.9472

Surface and Volume Properties
Accessible surface: 528.32	Positive charged surface: 308.195	Negative charged surface: 220.125	Volume: 296.25
Hydrophobic surface: 448.981	Hydrophilic surface: 79.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01724908
FDA-ZINC00001732