MMsINC Database Search


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MMsINC code: MMs00739727

Type: Neutral
Formula: C₁₆H₁₃FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)NN

InChI:

InChI=1/C16H13FN4/c17-13-8-6-12(7-9-13)15-10-14(19-16(20-15)21-18)11-4-2-1-3-5-11/h1-10H,18H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6192 kcal/mol

Physical Properties
Molecular Weight: 280.306 g/mol	logS: -5.67563	SlogP: 3.2353	Reactive groups: 0

Topological Properties
Globularity: 0.00137278	Sterimol/B1: 2.13351	Sterimol/B2: 2.15069	Sterimol/B3: 3.19331
Sterimol/B4: 8.66158	Sterimol/L: 15.0786

Surface and Volume Properties
Accessible surface: 515.401	Positive charged surface: 265.698	Negative charged surface: 238.632	Volume: 263.125
Hydrophobic surface: 383.553	Hydrophilic surface: 131.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.