MMsINC Database Search


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MMsINC code: MMs02096286

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C17H16FN3O/c1-10-7-14-15(8-11(10)2)21-16(20-14)9-19-17(22)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1143 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.79325	SlogP: 3.51524	Reactive groups: 0

Topological Properties
Globularity: 0.0615138	Sterimol/B1: 2.53409	Sterimol/B2: 4.20119	Sterimol/B3: 4.692
Sterimol/B4: 5.38195	Sterimol/L: 17.1001

Surface and Volume Properties
Accessible surface: 557.389	Positive charged surface: 313.844	Negative charged surface: 243.545	Volume: 281.375
Hydrophobic surface: 459.898	Hydrophilic surface: 97.491

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.