MMsINC Database Search


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MMsINC code: MMs02865598

Type: Neutral
Formula: C₁₇H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1ncn(CC2CC2)c1-c1nc(ncc1)N

InChI:

InChI=1/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0863 kcal/mol

Physical Properties
Molecular Weight: 309.348 g/mol	logS: -4.79144	SlogP: 3.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0661493	Sterimol/B1: 2.54628	Sterimol/B2: 2.63818	Sterimol/B3: 3.68412
Sterimol/B4: 7.69885	Sterimol/L: 14.3782

Surface and Volume Properties
Accessible surface: 525.586	Positive charged surface: 352.401	Negative charged surface: 173.186	Volume: 292.25
Hydrophobic surface: 383.72	Hydrophilic surface: 141.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.