MMsINC Database Search


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MMsINC code: MMs01037760

Type: Neutral
Formula: C₁₇H₁₅F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15F2N3O/c18-12-5-6-16(14(19)9-12)22-17(23)20-8-7-11-10-21-15-4-2-1-3-13(11)15/h1-6,9-10,21H,7-8H2,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9673 kcal/mol

Physical Properties
Molecular Weight: 315.323 g/mol	logS: -4.13742	SlogP: 3.81027	Reactive groups: 0

Topological Properties
Globularity: 0.0686712	Sterimol/B1: 2.52528	Sterimol/B2: 3.60241	Sterimol/B3: 4.4631
Sterimol/B4: 6.94513	Sterimol/L: 17.4722

Surface and Volume Properties
Accessible surface: 559.478	Positive charged surface: 312.912	Negative charged surface: 241.595	Volume: 285.25
Hydrophobic surface: 448.723	Hydrophilic surface: 110.755

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.