MMsINC Database Search


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

MMsINC code: MMs00833934

Type: Neutral
Formula: C₁₁H₉FN₄O

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(=O)C1

InChI:

InChI=1/C11H9FN4O/c12-8-3-1-7(2-4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9655 kcal/mol

Physical Properties
Molecular Weight: 232.218 g/mol	logS: -2.77486	SlogP: 1.4443	Reactive groups: 0

Topological Properties
Globularity: 0.304536	Sterimol/B1: 2.73619	Sterimol/B2: 3.71932	Sterimol/B3: 4.77117
Sterimol/B4: 5.68759	Sterimol/L: 10.8744

Surface and Volume Properties
Accessible surface: 402.675	Positive charged surface: 226.902	Negative charged surface: 175.773	Volume: 199.25
Hydrophobic surface: 247.553	Hydrophilic surface: 155.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.