MMsINC Database Search


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

MMsINC code: MMs00523615

Type: Neutral
Formula: C₁₄H₁₃FN₄O₃

SMILES:

Fc1ccc(cc1)C(=O)NC1=NC(=O)CC2N1CCNC2=O

InChI:

InChI=1/C14H13FN4O3/c15-9-3-1-8(2-4-9)12(21)18-14-17-11(20)7-10-13(22)16-5-6-19(10)14/h1-4,10H,5-7H2,(H,16,22)(H,17,18,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6679 kcal/mol

Physical Properties
Molecular Weight: 304.281 g/mol	logS: -2.78278	SlogP: -0.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0351833	Sterimol/B1: 3.11489	Sterimol/B2: 3.46178	Sterimol/B3: 4.29025
Sterimol/B4: 5.6045	Sterimol/L: 15.1657

Surface and Volume Properties
Accessible surface: 490.921	Positive charged surface: 284.819	Negative charged surface: 206.102	Volume: 257.125
Hydrophobic surface: 320.677	Hydrophilic surface: 170.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.