MMsINC Database Search


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MMsINC code: MMs02610814

Type: Neutral
Formula: C₁₅H₁₂FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ncccn2)c1)C

InChI:

InChI=1/C15H12FN5/c1-10-19-13(11-3-5-12(16)6-4-11)9-14(20-10)21-15-17-7-2-8-18-15/h2-9H,1H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9862 kcal/mol

Physical Properties
Molecular Weight: 281.294 g/mol	logS: -4.40637	SlogP: 3.12472	Reactive groups: 0

Topological Properties
Globularity: 0.00366026	Sterimol/B1: 2.07233	Sterimol/B2: 2.23365	Sterimol/B3: 2.50977
Sterimol/B4: 7.47457	Sterimol/L: 16.6888

Surface and Volume Properties
Accessible surface: 507.68	Positive charged surface: 314.845	Negative charged surface: 187.242	Volume: 258.125
Hydrophobic surface: 421.574	Hydrophilic surface: 86.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.