MMsINC Database Search


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MMsINC code: MMs01977791

Type: Tautomer
Formula: C₁₃H₁₃FN₂

SMILES:

Fc1ccc(cc1)-c1n2CCCCc2nc1

InChI:

InChI=1/C13H13FN2/c14-11-6-4-10(5-7-11)12-9-15-13-3-1-2-8-16(12)13/h4-7,9H,1-3,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5737 kcal/mol

Physical Properties
Molecular Weight: 216.259 g/mol	logS: -2.9925	SlogP: 3.29187	Reactive groups: 0

Topological Properties
Globularity: 0.0377	Sterimol/B1: 2.90022	Sterimol/B2: 3.03737	Sterimol/B3: 3.4254
Sterimol/B4: 5.26685	Sterimol/L: 12.9407

Surface and Volume Properties
Accessible surface: 406.851	Positive charged surface: 269.57	Negative charged surface: 137.28	Volume: 209.625
Hydrophobic surface: 382.286	Hydrophilic surface: 24.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01977790
IFLAB-ZINC00245579