MMsINC Database Search


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MMsINC code: MMs01752504

Type: Neutral
Formula: C₁₈H₁₄ClFN₄

SMILES:

Clc1cc2c3ncnc(NCCc4ccccc4F)c3[nH]c2cc1

InChI:

InChI=1/C18H14ClFN4/c19-12-5-6-15-13(9-12)16-17(24-15)18(23-10-22-16)21-8-7-11-3-1-2-4-14(11)20/h1-6,9-10,24H,7-8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5628 kcal/mol

Physical Properties
Molecular Weight: 340.789 g/mol	logS: -5.35948	SlogP: 4.55817	Reactive groups: 0

Topological Properties
Globularity: 0.0355951	Sterimol/B1: 2.41996	Sterimol/B2: 4.17486	Sterimol/B3: 5.05795
Sterimol/B4: 5.50883	Sterimol/L: 19.5961

Surface and Volume Properties
Accessible surface: 588.559	Positive charged surface: 312.609	Negative charged surface: 269.439	Volume: 304.5
Hydrophobic surface: 481.607	Hydrophilic surface: 106.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.