MMsINC Database Search


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MMsINC code: MMs00523365

Type: Tautomer
Formula: C₁₅H₁₄FN₃

SMILES:

Fc1cc(NCc2nc3n(c2)C=CC=C3C)ccc1

InChI:

InChI=1/C15H14FN3/c1-11-4-3-7-19-10-14(18-15(11)19)9-17-13-6-2-5-12(16)8-13/h2-8,10,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1265 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -2.64493	SlogP: 3.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0692363	Sterimol/B1: 2.02195	Sterimol/B2: 3.236	Sterimol/B3: 4.18688
Sterimol/B4: 6.72468	Sterimol/L: 15.7482

Surface and Volume Properties
Accessible surface: 501.72	Positive charged surface: 281.471	Negative charged surface: 220.249	Volume: 247
Hydrophobic surface: 453.142	Hydrophilic surface: 48.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00523364
CHEMBLOCK-ZINC01430246