MMsINC Database Search


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MMsINC code: MMs02626909

Type: Neutral
Formula: C₁₆H₁₇F₂N₃O

SMILES:

Fc1cccc(F)c1CC=1N=C(NC(=O)C=1)NC1CCCC1

InChI:

InChI=1/C16H17F2N3O/c17-13-6-3-7-14(18)12(13)8-11-9-15(22)21-16(20-11)19-10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.24938 kcal/mol

Physical Properties
Molecular Weight: 305.328 g/mol	logS: -4.18187	SlogP: 2.40917	Reactive groups: 0

Topological Properties
Globularity: 0.106105	Sterimol/B1: 2.59514	Sterimol/B2: 2.65202	Sterimol/B3: 4.64513
Sterimol/B4: 8.54426	Sterimol/L: 14.0257

Surface and Volume Properties
Accessible surface: 511.188	Positive charged surface: 330.703	Negative charged surface: 180.486	Volume: 277.75
Hydrophobic surface: 411.509	Hydrophilic surface: 99.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.