MMsINC Database Search


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

MMsINC code: MMs02028331

Type: Neutral
Formula: C₁₁H₁₀FN₃O

SMILES:

Fc1cc(Oc2cc(ncc2)N)ccc1N

InChI:

InChI=1/C11H10FN3O/c12-9-5-7(1-2-10(9)13)16-8-3-4-15-11(14)6-8/h1-6H,13H2,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8379 kcal/mol

Physical Properties
Molecular Weight: 219.219 g/mol	logS: -1.95745	SlogP: 2.1774	Reactive groups: 0

Topological Properties
Globularity: 0.0690196	Sterimol/B1: 2.15957	Sterimol/B2: 3.55537	Sterimol/B3: 4.15418
Sterimol/B4: 4.26012	Sterimol/L: 13.8198

Surface and Volume Properties
Accessible surface: 416.324	Positive charged surface: 274.583	Negative charged surface: 141.74	Volume: 198
Hydrophobic surface: 264.976	Hydrophilic surface: 151.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.