MMsINC Database Search


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

MMsINC code: MMs01067120

Type: Neutral
Formula: C₂₂H₂₀FN₅O₂

SMILES:

Fc1ccccc1CNC(=O)CN1N=C(c2c(nn(c2C)-c2ccccc2)C1=O)C

InChI:

InChI=1/C22H20FN5O2/c1-14-20-15(2)28(17-9-4-3-5-10-17)26-21(20)22(30)27(25-14)13-19(29)24-12-16-8-6-7-11-18(16)23/h3-11H,12-13H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.639 kcal/mol

Physical Properties
Molecular Weight: 405.433 g/mol	logS: -4.94849	SlogP: 3.08242	Reactive groups: 0

Topological Properties
Globularity: 0.0318643	Sterimol/B1: 2.03616	Sterimol/B2: 3.43544	Sterimol/B3: 3.72567
Sterimol/B4: 8.24612	Sterimol/L: 21.5088

Surface and Volume Properties
Accessible surface: 680.904	Positive charged surface: 378.402	Negative charged surface: 302.502	Volume: 376
Hydrophobic surface: 548.998	Hydrophilic surface: 131.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.