MMsINC Database Search


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

MMsINC code: MMs00915214

Type: Neutral
Formula: C₂₀H₁₉FN₆O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCc1ncccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H19FN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-6-8-14(21)9-7-13)19(24-17)23-11-15-5-3-4-10-22-15/h3-10H,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3978 kcal/mol

Physical Properties
Molecular Weight: 394.41 g/mol	logS: -3.81209	SlogP: 3.2522	Reactive groups: 0

Topological Properties
Globularity: 0.0933201	Sterimol/B1: 2.13369	Sterimol/B2: 2.55488	Sterimol/B3: 5.10857
Sterimol/B4: 10.6023	Sterimol/L: 16.8202

Surface and Volume Properties
Accessible surface: 638.41	Positive charged surface: 440.987	Negative charged surface: 197.422	Volume: 357.25
Hydrophobic surface: 525.019	Hydrophilic surface: 113.391

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.