MMsINC Database Search


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

MMsINC code: MMs03315558

Type: Neutral
Formula: C₁₂H₁₀FN₃

SMILES:

Fc1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C12H10FN3/c13-11-6-4-10(5-7-11)9-15-16-12-3-1-2-8-14-12/h1-9H,(H,14,16)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9429 kcal/mol

Physical Properties
Molecular Weight: 215.231 g/mol	logS: -2.35501	SlogP: 2.6667	Reactive groups: 0

Topological Properties
Globularity: 4.35739e-07	Sterimol/B1: 2.09904	Sterimol/B2: 2.10123	Sterimol/B3: 3.40231
Sterimol/B4: 4.54622	Sterimol/L: 14.7774

Surface and Volume Properties
Accessible surface: 442.057	Positive charged surface: 257.735	Negative charged surface: 184.322	Volume: 205.25
Hydrophobic surface: 380.466	Hydrophilic surface: 61.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.