MMsINC Database Search


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MMsINC code: MMs01535548

Type: Tautomer
Formula: C₁₆H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1nn(cc1CN)-c1ccccc1

InChI:

InChI=1/C16H14FN3/c17-14-8-6-12(7-9-14)16-13(10-18)11-20(19-16)15-4-2-1-3-5-15/h1-9,11H,10,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.794 kcal/mol

Physical Properties
Molecular Weight: 267.307 g/mol	logS: -3.89387	SlogP: 3.4035	Reactive groups: 0

Topological Properties
Globularity: 0.0270242	Sterimol/B1: 2.45831	Sterimol/B2: 2.94612	Sterimol/B3: 4.1176
Sterimol/B4: 5.7443	Sterimol/L: 15.4466

Surface and Volume Properties
Accessible surface: 497.946	Positive charged surface: 272.536	Negative charged surface: 225.41	Volume: 259.75
Hydrophobic surface: 408.953	Hydrophilic surface: 88.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01535547
ENAMINE-ZINC04218572