MMsINC Database Search


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MMsINC code: MMs00242203

Type: Neutral
Formula: C₁₄H₁₀ClFN₇+

SMILES:

Clc1cccc(F)c1Cn1nnc2c1ncnc2-n1cc[nH+]c1

InChI:

InChI=1/C14H9ClFN7/c15-10-2-1-3-11(16)9(10)6-23-14-12(20-21-23)13(18-7-19-14)22-5-4-17-8-22/h1-5,7-8H,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7657 kcal/mol

Physical Properties
Molecular Weight: 330.734 g/mol	logS: -4.12416	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.11438	Sterimol/B1: 2.38584	Sterimol/B2: 4.08312	Sterimol/B3: 4.92833
Sterimol/B4: 5.82659	Sterimol/L: 14.8082

Surface and Volume Properties
Accessible surface: 515.521	Positive charged surface: 338.195	Negative charged surface: 177.326	Volume: 276.25
Hydrophobic surface: 307.598	Hydrophilic surface: 207.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00242204
ASINEX-ZINC01347392