MMsINC Database Search


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MMsINC code: MMs02554399

Type: Neutral
Formula: C₁₉H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nnc(-n2nc(cc2C)C)c2c1cccc2

InChI:

InChI=1/C19H15FN4/c1-12-11-13(2)24(23-12)19-17-6-4-3-5-16(17)18(21-22-19)14-7-9-15(20)10-8-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.216 kcal/mol

Physical Properties
Molecular Weight: 318.355 g/mol	logS: -5.77955	SlogP: 4.23844	Reactive groups: 0

Topological Properties
Globularity: 0.0671753	Sterimol/B1: 2.47273	Sterimol/B2: 4.8832	Sterimol/B3: 4.92101
Sterimol/B4: 5.51469	Sterimol/L: 16.8235

Surface and Volume Properties
Accessible surface: 551.789	Positive charged surface: 285.486	Negative charged surface: 254.354	Volume: 299.5
Hydrophobic surface: 502.929	Hydrophilic surface: 48.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.