MMsINC Database Search


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MMsINC code: MMs01745291

Type: Neutral
Formula: C₁₉H₁₃FN₄

SMILES:

Fc1ccc(Nc2nc(nc3c2cccc3)-c2ncccc2)cc1

InChI:

InChI=1/C19H13FN4/c20-13-8-10-14(11-9-13)22-18-15-5-1-2-6-16(15)23-19(24-18)17-7-3-4-12-21-17/h1-12H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7205 kcal/mol

Physical Properties
Molecular Weight: 316.339 g/mol	logS: -5.7573	SlogP: 4.5745	Reactive groups: 0

Topological Properties
Globularity: 0.026333	Sterimol/B1: 2.48281	Sterimol/B2: 2.79658	Sterimol/B3: 2.83117
Sterimol/B4: 10.3424	Sterimol/L: 14.503

Surface and Volume Properties
Accessible surface: 539.248	Positive charged surface: 302.225	Negative charged surface: 231.616	Volume: 294.25
Hydrophobic surface: 486.991	Hydrophilic surface: 52.257

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.