MMsINC Database Search


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MMsINC code: MMs00523884

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1n(nc(c1)C)Cc1cc(ccc1)C

InChI:

InChI=1/C19H18FN3O/c1-13-5-3-6-15(9-13)12-23-18(10-14(2)22-23)21-19(24)16-7-4-8-17(20)11-16/h3-11H,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1597 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.84637	SlogP: 4.20604	Reactive groups: 0

Topological Properties
Globularity: 0.103673	Sterimol/B1: 2.32614	Sterimol/B2: 2.45075	Sterimol/B3: 5.0404
Sterimol/B4: 10.5969	Sterimol/L: 14.5015

Surface and Volume Properties
Accessible surface: 580.682	Positive charged surface: 316.417	Negative charged surface: 264.265	Volume: 312.375
Hydrophobic surface: 527.818	Hydrophilic surface: 52.864

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.