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MMsINC code: MMs01742551

Type: Neutral
Formula: C₁₅H₁₂FN₅O

SMILES:

Fc1cc2c3N=CN(CCc4nc[nH]c4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C15H12FN5O/c16-9-1-2-12-11(5-9)13-14(20-12)15(22)21(8-19-13)4-3-10-6-17-7-18-10/h1-2,5-8,20H,3-4H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.771 kcal/mol

Physical Properties
Molecular Weight: 297.293 g/mol	logS: -3.30605	SlogP: 2.38837	Reactive groups: 0

Topological Properties
Globularity: 0.0218568	Sterimol/B1: 2.61727	Sterimol/B2: 3.1468	Sterimol/B3: 3.40682
Sterimol/B4: 4.50147	Sterimol/L: 17.1526

Surface and Volume Properties
Accessible surface: 514.714	Positive charged surface: 323.592	Negative charged surface: 185.311	Volume: 259.375
Hydrophobic surface: 348.934	Hydrophilic surface: 165.78

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01742552
IBS-ZINC00506728