MMsINC Database Search


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MMsINC code: MMs00522634

Type: Neutral
Formula: C₁₁H₁₂FN₃

SMILES:

Fc1ccc(cc1)Cn1nc(N)cc1C

InChI:

InChI=1/C11H12FN3/c1-8-6-11(13)14-15(8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.432 kcal/mol

Physical Properties
Molecular Weight: 205.236 g/mol	logS: -2.12334	SlogP: 2.22752	Reactive groups: 0

Topological Properties
Globularity: 0.144527	Sterimol/B1: 2.09943	Sterimol/B2: 3.06552	Sterimol/B3: 3.91917
Sterimol/B4: 6.55719	Sterimol/L: 11.9524

Surface and Volume Properties
Accessible surface: 408.573	Positive charged surface: 245.41	Negative charged surface: 163.163	Volume: 200.125
Hydrophobic surface: 299.85	Hydrophilic surface: 108.723

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

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Ions/Tautomers related molecules: no related molecules available.