MMsINC Database Search


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MMsINC code: MMs02141937

Type: Tautomer
Formula: C₁₅H₁₃FN₂

SMILES:

Fc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)CC

InChI:

InChI=1/C15H13FN2/c1-2-11-7-8-18-10-14(17-15(18)9-11)12-3-5-13(16)6-4-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3639 kcal/mol

Physical Properties
Molecular Weight: 240.281 g/mol	logS: -4.1515	SlogP: 3.9669	Reactive groups: 0

Topological Properties
Globularity: 0.0192602	Sterimol/B1: 2.06379	Sterimol/B2: 3.28337	Sterimol/B3: 3.4549
Sterimol/B4: 5.20898	Sterimol/L: 16.0258

Surface and Volume Properties
Accessible surface: 463.874	Positive charged surface: 254.327	Negative charged surface: 209.546	Volume: 235.375
Hydrophobic surface: 413.515	Hydrophilic surface: 50.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02141936
MAYBRIDGE-ZINC00151898