MMsINC Database Search


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

MMsINC code: MMs02115760

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccc(cc1)-c1n[nH]cc1\C=N\NC(=O)c1n(ccc1)C

InChI:

InChI=1/C16H14FN5O/c1-22-8-2-3-14(22)16(23)21-19-10-12-9-18-20-15(12)11-4-6-13(17)7-5-11/h2-10H,1H3,(H,18,20)(H,21,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3486 kcal/mol

Physical Properties
Molecular Weight: 311.32 g/mol	logS: -3.1545	SlogP: 2.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0356719	Sterimol/B1: 2.37858	Sterimol/B2: 3.78525	Sterimol/B3: 4.31706
Sterimol/B4: 6.83424	Sterimol/L: 15.076

Surface and Volume Properties
Accessible surface: 537.272	Positive charged surface: 320.552	Negative charged surface: 216.719	Volume: 287.25
Hydrophobic surface: 374.285	Hydrophilic surface: 162.987

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.