MMsINC Database Search


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MMsINC code: MMs01295126

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)NCCCO)-c1ccccc1

InChI:

InChI=1/C19H18FN3O2/c20-15-9-7-14(8-10-15)18-17(19(25)21-11-4-12-24)13-23(22-18)16-5-2-1-3-6-16/h1-3,5-10,13,24H,4,11-12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5892 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.37431	SlogP: 2.7906	Reactive groups: 0

Topological Properties
Globularity: 0.0218682	Sterimol/B1: 2.72204	Sterimol/B2: 2.81877	Sterimol/B3: 2.98471
Sterimol/B4: 11.7052	Sterimol/L: 16.6875

Surface and Volume Properties
Accessible surface: 613.767	Positive charged surface: 349.639	Negative charged surface: 264.128	Volume: 319.875
Hydrophobic surface: 502.624	Hydrophilic surface: 111.143

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.