MMsINC Database Search


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

MMsINC code: MMs02929490

Type: Neutral
Formula: C₁₅H₁₇FN₄O

SMILES:

Fc1ccc(cc1)\C=N\c1cnn(C)c1C(=O)NCCC

InChI:

InChI=1/C15H17FN4O/c1-3-8-17-15(21)14-13(10-19-20(14)2)18-9-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2332 kcal/mol

Physical Properties
Molecular Weight: 288.326 g/mol	logS: -2.76268	SlogP: 2.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0375475	Sterimol/B1: 2.21348	Sterimol/B2: 2.68416	Sterimol/B3: 4.00237
Sterimol/B4: 9.01641	Sterimol/L: 15.3287

Surface and Volume Properties
Accessible surface: 566.966	Positive charged surface: 374.817	Negative charged surface: 192.149	Volume: 277.625
Hydrophobic surface: 459.801	Hydrophilic surface: 107.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.