MMsINC Database Search


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MMsINC code: MMs02142094

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(-n2ncc(C(=O)Nc3ccccc3)c2C)cc1

InChI:

InChI=1/C17H14FN3O/c1-12-16(17(22)20-14-5-3-2-4-6-14)11-19-21(12)15-9-7-13(18)8-10-15/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9291 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.11715	SlogP: 3.57212	Reactive groups: 0

Topological Properties
Globularity: 0.0181777	Sterimol/B1: 2.17012	Sterimol/B2: 2.40562	Sterimol/B3: 3.37091
Sterimol/B4: 5.63935	Sterimol/L: 17.8395

Surface and Volume Properties
Accessible surface: 525.729	Positive charged surface: 281.63	Negative charged surface: 244.1	Volume: 275.625
Hydrophobic surface: 473.921	Hydrophilic surface: 51.808

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.