MMsINC Database Search


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MMsINC code: MMs02611661

Type: Neutral
Formula: C₁₆H₁₂FN₅

SMILES:

Fc1cc2N=C(NCc3ccncc3)c3n(-c2cc1)ccn3

InChI:

InChI=1/C16H12FN5/c17-12-1-2-14-13(9-12)21-15(16-19-7-8-22(14)16)20-10-11-3-5-18-6-4-11/h1-9H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7734 kcal/mol

Physical Properties
Molecular Weight: 293.305 g/mol	logS: -2.76279	SlogP: 2.8543	Reactive groups: 0

Topological Properties
Globularity: 0.053723	Sterimol/B1: 3.62242	Sterimol/B2: 3.62288	Sterimol/B3: 3.85655
Sterimol/B4: 7.31048	Sterimol/L: 15.4456

Surface and Volume Properties
Accessible surface: 519.953	Positive charged surface: 338.191	Negative charged surface: 181.762	Volume: 269.875
Hydrophobic surface: 438.012	Hydrophilic surface: 81.941

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

MMs02611662
PEAKDALE-ZINC01499782