MMsINC Database Search


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MMsINC code: MMs00293045

Type: Neutral
Formula: C₁₇H₁₃FN₄

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(=C1)c1ccccc1

InChI:

InChI=1/C17H13FN4/c18-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)21-17-19-11-20-22(16)17/h1-11,16H,(H,19,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1255 kcal/mol

Physical Properties
Molecular Weight: 292.317 g/mol	logS: -4.82658	SlogP: 3.5687	Reactive groups: 0

Topological Properties
Globularity: 0.13272	Sterimol/B1: 3.17449	Sterimol/B2: 3.79229	Sterimol/B3: 4.21142
Sterimol/B4: 7.33851	Sterimol/L: 13.7822

Surface and Volume Properties
Accessible surface: 512.694	Positive charged surface: 279.263	Negative charged surface: 233.431	Volume: 271.25
Hydrophobic surface: 406.329	Hydrophilic surface: 106.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.