MMsINC Database Search


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MMsINC code: MMs00983556

Type: Neutral
Formula: C₁₈H₁₃ClFN₅

SMILES:

Clc1cc(ccc1)CNC1=Nn2c(nnc2-c2ccc(F)cc2)C=C1

InChI:

InChI=1/C18H13ClFN5/c19-14-3-1-2-12(10-14)11-21-16-8-9-17-22-23-18(25(17)24-16)13-4-6-15(20)7-5-13/h1-10H,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6441 kcal/mol

Physical Properties
Molecular Weight: 353.788 g/mol	logS: -6.19952	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0556841	Sterimol/B1: 2.42777	Sterimol/B2: 4.87421	Sterimol/B3: 5.94668
Sterimol/B4: 7.36742	Sterimol/L: 16.1469

Surface and Volume Properties
Accessible surface: 581.887	Positive charged surface: 262.992	Negative charged surface: 318.895	Volume: 311.125
Hydrophobic surface: 507.146	Hydrophilic surface: 74.741

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.