MMsINC Database Search


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MMsINC code: MMs02659097

Type: Neutral
Formula: C₁₅H₉ClFN₅

SMILES:

Clc1ccc(-n2nnnc2-c2c3cc(F)ccc3[nH]c2)cc1

InChI:

InChI=1/C15H9ClFN5/c16-9-1-4-11(5-2-9)22-15(19-20-21-22)13-8-18-14-6-3-10(17)7-12(13)14/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3552 kcal/mol

Physical Properties
Molecular Weight: 313.723 g/mol	logS: -5.05816	SlogP: 3.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0917081	Sterimol/B1: 2.33801	Sterimol/B2: 4.40174	Sterimol/B3: 4.47819
Sterimol/B4: 6.03739	Sterimol/L: 14.0165

Surface and Volume Properties
Accessible surface: 497.755	Positive charged surface: 183.526	Negative charged surface: 277.192	Volume: 264.75
Hydrophobic surface: 418.49	Hydrophilic surface: 79.265

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.