MMsINC Database Search


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MMsINC code: MMs01290320

Type: Tautomer
Formula: C₁₄H₁₅FN₂

SMILES:

Fc1ccc(cc1)-c1n2CCCCCc2nc1

InChI:

InChI=1/C14H15FN2/c15-12-7-5-11(6-8-12)13-10-16-14-4-2-1-3-9-17(13)14/h5-8,10H,1-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.919 kcal/mol

Physical Properties
Molecular Weight: 230.286 g/mol	logS: -3.19427	SlogP: 3.68197	Reactive groups: 0

Topological Properties
Globularity: 0.0560067	Sterimol/B1: 2.9071	Sterimol/B2: 3.37805	Sterimol/B3: 3.5346
Sterimol/B4: 5.23759	Sterimol/L: 13.0841

Surface and Volume Properties
Accessible surface: 428.39	Positive charged surface: 275.498	Negative charged surface: 152.892	Volume: 224.125
Hydrophobic surface: 404.853	Hydrophilic surface: 23.537

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:

MMs01290319
ENAMINE-ZINC03101999