MMsINC Database Search


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MMsINC code: MMs02115714

Type: Neutral
Formula: C₁₅H₁₃F₂N₃O₂

SMILES:

Fc1cccc(F)c1C(=O)NC=1NC(=O)C=2CCCCC=2N=1

InChI:

InChI=1/C15H13F2N3O2/c16-9-5-3-6-10(17)12(9)14(22)20-15-18-11-7-2-1-4-8(11)13(21)19-15/h3,5-6H,1-2,4,7H2,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1567 kcal/mol

Physical Properties
Molecular Weight: 305.284 g/mol	logS: -4.19105	SlogP: 2.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0617049	Sterimol/B1: 3.73405	Sterimol/B2: 3.876	Sterimol/B3: 3.87748
Sterimol/B4: 5.16067	Sterimol/L: 16.1976

Surface and Volume Properties
Accessible surface: 512.714	Positive charged surface: 301.813	Negative charged surface: 210.901	Volume: 259.25
Hydrophobic surface: 385.721	Hydrophilic surface: 126.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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.