MMsINC Database Search


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MMsINC code: MMs02815204

Type: Neutral
Formula: C₁₅H₁₈FN₃O₃

SMILES:

FCCN(CCO)C1=CNC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C15H18FN3O3/c16-6-7-18(8-9-20)13-10-17-15(22)19(14(13)21)11-12-4-2-1-3-5-12/h1-5,10,20H,6-9,11H2,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2113 kcal/mol

Physical Properties
Molecular Weight: 307.325 g/mol	logS: -2.15955	SlogP: 1.11	Reactive groups: 1

Topological Properties
Globularity: 0.138025	Sterimol/B1: 3.24974	Sterimol/B2: 3.61202	Sterimol/B3: 4.04836
Sterimol/B4: 6.1561	Sterimol/L: 14.4715

Surface and Volume Properties
Accessible surface: 521.381	Positive charged surface: 350.666	Negative charged surface: 170.716	Volume: 281.625
Hydrophobic surface: 345.886	Hydrophilic surface: 175.495

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.