MMsINC Database Search


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

PUBCHEM-ZINC01438993

MMsINC code: MMs02805746

Type: Neutral
Formula: C₈H₉FN₂O

SMILES:

Fc1cccc(OC)c1C(N)=N

InChI:

InChI=1/C8H9FN2O/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4651 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.171 g/mol	logS: -2.18312	SlogP: 1.11837	Reactive groups: 0

Topological Properties
Globularity: 0.163139	Sterimol/B1: 2.56449	Sterimol/B2: 3.12576	Sterimol/B3: 3.47691
Sterimol/B4: 6.83179	Sterimol/L: 8.69921

Surface and Volume Properties
Accessible surface: 354.32	Positive charged surface: 230.986	Negative charged surface: 123.333	Volume: 155.375
Hydrophobic surface: 235.37	Hydrophilic surface: 118.95

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

MMs02805747
PUBCHEM-ZINC01438993