MMsINC Database Search


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MMsINC code: MMs00279307

Type: Neutral
Formula: C₁₄H₁₈FN₃O₃

SMILES:

Fc1cc(NC(=O)C(=O)NCCN2CCOCC2)ccc1

InChI:

InChI=1/C14H18FN3O3/c15-11-2-1-3-12(10-11)17-14(20)13(19)16-4-5-18-6-8-21-9-7-18/h1-3,10H,4-9H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9093 kcal/mol

Physical Properties
Molecular Weight: 295.314 g/mol	logS: -2.24389	SlogP: 0.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0194227	Sterimol/B1: 2.75921	Sterimol/B2: 2.95787	Sterimol/B3: 3.37887
Sterimol/B4: 5.09621	Sterimol/L: 18.1976

Surface and Volume Properties
Accessible surface: 543.053	Positive charged surface: 379.23	Negative charged surface: 163.823	Volume: 270
Hydrophobic surface: 430.096	Hydrophilic surface: 112.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00279308
ASINEX-ZINC02849121