MMsINC Database Search


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MMsINC code: MMs01130586

Type: Neutral
Formula: C₁₆H₁₇F₂N₃O

SMILES:

Fc1ccccc1NC(=O)N(CCCN)c1ccc(F)cc1

InChI:

InChI=1/C16H17F2N3O/c17-12-6-8-13(9-7-12)21(11-3-10-19)16(22)20-15-5-2-1-4-14(15)18/h1-2,4-9H,3,10-11,19H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8085 kcal/mol

Physical Properties
Molecular Weight: 305.328 g/mol	logS: -3.62915	SlogP: 3.3521	Reactive groups: 0

Topological Properties
Globularity: 0.137871	Sterimol/B1: 2.63535	Sterimol/B2: 3.40769	Sterimol/B3: 4.78473
Sterimol/B4: 8.27673	Sterimol/L: 14.4579

Surface and Volume Properties
Accessible surface: 546.016	Positive charged surface: 324.017	Negative charged surface: 221.999	Volume: 282.5
Hydrophobic surface: 457.688	Hydrophilic surface: 88.328

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

MMs01130587
COMGENEX-ZINC04198653