MMsINC Database Search


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MMsINC code: MMs01273710

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(-n2nc(-c3ccc(cc3)C)c(c2)C(=O)N)cc1

InChI:

InChI=1/C17H14FN3O/c1-11-2-4-12(5-3-11)16-15(17(19)22)10-21(20-16)14-8-6-13(18)7-9-14/h2-10H,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.005 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.95499	SlogP: 3.08572	Reactive groups: 0

Topological Properties
Globularity: 0.0159792	Sterimol/B1: 2.66579	Sterimol/B2: 2.76443	Sterimol/B3: 3.58939
Sterimol/B4: 7.39407	Sterimol/L: 16.4658

Surface and Volume Properties
Accessible surface: 532.523	Positive charged surface: 275.044	Negative charged surface: 257.48	Volume: 275.25
Hydrophobic surface: 412.379	Hydrophilic surface: 120.144

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.