MMsINC Database Search


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

NCID-ZINC01583793

MMsINC code: MMs02240584

Type: Tautomer
Formula: C₅H₃FN₄

SMILES:

Fc1nc2[nH]cnc2cn1

InChI:

InChI=1/C5H3FN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4596 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.105 g/mol	logS: -2.36866	SlogP: 0.492	Reactive groups: 1

Topological Properties
Globularity: 2.15528e-07	Sterimol/B1: 2.09718	Sterimol/B2: 2.09802	Sterimol/B3: 2.56001
Sterimol/B4: 4.5742	Sterimol/L: 9.50077

Surface and Volume Properties
Accessible surface: 273.648	Positive charged surface: 184.754	Negative charged surface: 88.8936	Volume: 110.125
Hydrophobic surface: 163.54	Hydrophilic surface: 110.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs02240583
NCID-ZINC01583793