MMsINC Database Search


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MMsINC code: MMs00429214

Type: Neutral
Formula: C₁₈H₁₆FN₃

SMILES:

Fc1ccc(cc1)CNc1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C18H16FN3/c1-13-11-17(15-5-3-2-4-6-15)22-18(21-13)20-12-14-7-9-16(19)10-8-14/h2-11H,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6964 kcal/mol

Physical Properties
Molecular Weight: 293.345 g/mol	logS: -5.45739	SlogP: 4.46962	Reactive groups: 0

Topological Properties
Globularity: 0.0438797	Sterimol/B1: 1.969	Sterimol/B2: 3.61808	Sterimol/B3: 3.62052
Sterimol/B4: 9.40745	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 560.651	Positive charged surface: 322.179	Negative charged surface: 232.881	Volume: 291
Hydrophobic surface: 510.457	Hydrophilic surface: 50.194

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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Ions/Tautomers related molecules: no related molecules available.