MMsINC Database Search


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

MMsINC code: MMs01567833

Type: Neutral
Formula: C₁₆H₁₅FN₆O₄

SMILES:

Fc1ccc(cc1)C(=O)NNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H15FN6O4/c1-21-13-12(15(26)22(2)16(21)27)23(8-18-13)7-11(24)19-20-14(25)9-3-5-10(17)6-4-9/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6742 kcal/mol

Physical Properties
Molecular Weight: 374.332 g/mol	logS: -3.20827	SlogP: 0.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0839622	Sterimol/B1: 2.48012	Sterimol/B2: 4.77861	Sterimol/B3: 5.30297
Sterimol/B4: 5.57511	Sterimol/L: 18.1805

Surface and Volume Properties
Accessible surface: 606.434	Positive charged surface: 392.475	Negative charged surface: 213.958	Volume: 316.375
Hydrophobic surface: 422.26	Hydrophilic surface: 184.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.