MMsINC Database Search


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MMsINC code: MMs01434650

Type: Neutral
Formula: C₁₄H₁₅FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)n1ccnc1

InChI:

InChI=1/C14H15FN4O/c15-12-3-1-2-4-13(12)17-7-9-18(10-8-17)14(20)19-6-5-16-11-19/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.871 kcal/mol

Physical Properties
Molecular Weight: 274.299 g/mol	logS: -2.17122	SlogP: 1.8125	Reactive groups: 0

Topological Properties
Globularity: 0.112855	Sterimol/B1: 2.25625	Sterimol/B2: 2.36224	Sterimol/B3: 4.85425
Sterimol/B4: 5.35765	Sterimol/L: 15.2252

Surface and Volume Properties
Accessible surface: 484.069	Positive charged surface: 319.844	Negative charged surface: 164.225	Volume: 249.75
Hydrophobic surface: 398.26	Hydrophilic surface: 85.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.