MMsINC Database Search


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MMsINC code: MMs02819261

Type: Neutral
Formula: C₁₃H₁₀FN₃

SMILES:

Fc1cc(-c2[nH]c3c(n2)cccc3)c(N)cc1

InChI:

InChI=1/C13H10FN3/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2857 kcal/mol

Physical Properties
Molecular Weight: 227.242 g/mol	logS: -4.5061	SlogP: 2.9512	Reactive groups: 0

Topological Properties
Globularity: 0.000785082	Sterimol/B1: 2.14445	Sterimol/B2: 2.23747	Sterimol/B3: 3.50291
Sterimol/B4: 4.98074	Sterimol/L: 13.7772

Surface and Volume Properties
Accessible surface: 427.233	Positive charged surface: 237.891	Negative charged surface: 189.342	Volume: 207.75
Hydrophobic surface: 351.643	Hydrophilic surface: 75.59

Pharmacophoric Properties
Hydrogen bond donors: 3	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.