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MMsINC code: MMs00095152

Type: Neutral
Formula: C₁₆H₁₂FN₅O

SMILES:

Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C16H12FN5O/c17-13-3-1-12(2-4-13)14-9-15(21-20-14)16(23)22-19-10-11-5-7-18-8-6-11/h1-10H,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2895 kcal/mol

Physical Properties
Molecular Weight: 309.304 g/mol	logS: -3.55913	SlogP: 2.3747	Reactive groups: 0

Topological Properties
Globularity: 1.61862e-07	Sterimol/B1: 2.09973	Sterimol/B2: 2.10115	Sterimol/B3: 2.50437
Sterimol/B4: 5.39214	Sterimol/L: 20.0512

Surface and Volume Properties
Accessible surface: 552.265	Positive charged surface: 323.797	Negative charged surface: 228.468	Volume: 280.125
Hydrophobic surface: 398.637	Hydrophilic surface: 153.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.