MMsINC Database Search


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MMsINC code: MMs02610822

Type: Neutral
Formula: C₁₄H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC2CC2)c1)C

InChI:

InChI=1/C14H14FN3/c1-9-16-13(10-2-4-11(15)5-3-10)8-14(17-9)18-12-6-7-12/h2-5,8,12H,6-7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.43 kcal/mol

Physical Properties
Molecular Weight: 243.285 g/mol	logS: -3.63029	SlogP: 3.16542	Reactive groups: 0

Topological Properties
Globularity: 0.030057	Sterimol/B1: 1.969	Sterimol/B2: 2.73016	Sterimol/B3: 2.91574
Sterimol/B4: 9.26865	Sterimol/L: 13.4558

Surface and Volume Properties
Accessible surface: 485.302	Positive charged surface: 277.617	Negative charged surface: 202.093	Volume: 237.5
Hydrophobic surface: 378.164	Hydrophilic surface: 107.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.