MMsINC Database Search


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MMsINC code: MMs02301516

Type: Neutral
Formula: C₁₀H₈FN₃O

SMILES:

FC1=C(N=C(NC1=O)N)c1ccccc1

InChI:

InChI=1/C10H8FN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.26496 kcal/mol

Physical Properties
Molecular Weight: 205.192 g/mol	logS: -3.06975	SlogP: 0.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0493083	Sterimol/B1: 2.66051	Sterimol/B2: 2.75066	Sterimol/B3: 3.52115
Sterimol/B4: 4.72282	Sterimol/L: 11.9699

Surface and Volume Properties
Accessible surface: 388.111	Positive charged surface: 222.046	Negative charged surface: 166.065	Volume: 178.625
Hydrophobic surface: 223.834	Hydrophilic surface: 164.277

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

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Ions/Tautomers related molecules: no related molecules available.