MMsINC Database Search


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

MMsINC code: MMs02820012

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1ccccc1NC(=O)NCc1ccncc1

InChI:

InChI=1/C13H12FN3O/c14-11-3-1-2-4-12(11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1359 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -2.23293	SlogP: 2.8088	Reactive groups: 0

Topological Properties
Globularity: 0.048754	Sterimol/B1: 2.4944	Sterimol/B2: 3.14709	Sterimol/B3: 3.74224
Sterimol/B4: 5.34586	Sterimol/L: 15.5728

Surface and Volume Properties
Accessible surface: 474.697	Positive charged surface: 308.835	Negative charged surface: 165.862	Volume: 227.5
Hydrophobic surface: 390.477	Hydrophilic surface: 84.22

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: no related molecules available.