MMsINC Database Search


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MMsINC code: MMs02669339

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1cc(NC(=O)c2cnn(c2C)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.941 kcal/mol

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

Topological Properties
Globularity: 0.0182602	Sterimol/B1: 2.17196	Sterimol/B2: 2.65545	Sterimol/B3: 3.37899
Sterimol/B4: 5.64159	Sterimol/L: 17.5674

Surface and Volume Properties
Accessible surface: 527.329	Positive charged surface: 281.424	Negative charged surface: 245.904	Volume: 277.125
Hydrophobic surface: 475.491	Hydrophilic surface: 51.838

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.