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MMsINC code: MMs01976866

Type: Tautomer
Formula: C₁₃H₁₃FN₂

SMILES:

Fc1ccc(cc1)C1NCCn2c1ccc2

InChI:

InChI=1/C13H13FN2/c14-11-5-3-10(4-6-11)13-12-2-1-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6669 kcal/mol

Physical Properties
Molecular Weight: 216.259 g/mol	logS: -1.82725	SlogP: 2.6817	Reactive groups: 0

Topological Properties
Globularity: 0.17772	Sterimol/B1: 2.55473	Sterimol/B2: 3.75073	Sterimol/B3: 3.85969
Sterimol/B4: 6.97387	Sterimol/L: 12.0556

Surface and Volume Properties
Accessible surface: 416.747	Positive charged surface: 259.922	Negative charged surface: 156.824	Volume: 211.25
Hydrophobic surface: 373.872	Hydrophilic surface: 42.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01976865
IFLAB-ZINC00186723