MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00891065

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(=C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17FN4/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(20)8-6-14)24-19(23-17)21-11-22-24/h3-11,18H,1-2H3,(H,21,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.093 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.77442	SlogP: 4.18554	Reactive groups: 0

Topological Properties
Globularity: 0.0972117	Sterimol/B1: 2.92828	Sterimol/B2: 3.50904	Sterimol/B3: 4.6586
Sterimol/B4: 7.53459	Sterimol/L: 14.8716

Surface and Volume Properties
Accessible surface: 561.515	Positive charged surface: 322.547	Negative charged surface: 238.969	Volume: 307.125
Hydrophobic surface: 453.878	Hydrophilic surface: 107.637

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.