MMsINC Database Search


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MMsINC code: MMs00843866

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(cc1)CC

InChI:

InChI=1/C19H17FN4/c1-2-13-6-8-14(9-7-13)17-11-18(15-4-3-5-16(20)10-15)24-19(23-17)21-12-22-24/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7305 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.81572	SlogP: 4.13107	Reactive groups: 0

Topological Properties
Globularity: 0.0930619	Sterimol/B1: 3.72256	Sterimol/B2: 3.74234	Sterimol/B3: 4.41011
Sterimol/B4: 7.01704	Sterimol/L: 15.2369

Surface and Volume Properties
Accessible surface: 572.099	Positive charged surface: 336.245	Negative charged surface: 235.854	Volume: 306.5
Hydrophobic surface: 442.05	Hydrophilic surface: 130.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.