MMsINC Database Search


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MMsINC code: MMs02077472

Type: Neutral
Formula: C₁₃H₁₄FN₃OS

SMILES:

s1c2cc(F)ccc2nc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C13H14FN3OS/c1-9(18)16-4-6-17(7-5-16)13-15-11-3-2-10(14)8-12(11)19-13/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3997 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.1169	SlogP: 2.1039	Reactive groups: 0

Topological Properties
Globularity: 0.0437542	Sterimol/B1: 2.20386	Sterimol/B2: 2.96957	Sterimol/B3: 4.27529
Sterimol/B4: 4.74779	Sterimol/L: 15.7994

Surface and Volume Properties
Accessible surface: 474.878	Positive charged surface: 293.015	Negative charged surface: 181.863	Volume: 247
Hydrophobic surface: 400.179	Hydrophilic surface: 74.699

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.