MMsINC Database Search


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MMsINC code: MMs02614542

Type: Neutral
Formula: C₁₈H₁₄FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCC#N)c1)-c1ccncc1

InChI:

InChI=1/C18H14FN5/c19-15-4-2-13(3-5-15)16-12-17(22-9-1-8-20)24-18(23-16)14-6-10-21-11-7-14/h2-7,10-12H,1,9H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4737 kcal/mol

Physical Properties
Molecular Weight: 319.343 g/mol	logS: -4.77243	SlogP: 3.67028	Reactive groups: 0

Topological Properties
Globularity: 0.00815326	Sterimol/B1: 2.37312	Sterimol/B2: 2.37735	Sterimol/B3: 4.61373
Sterimol/B4: 8.81712	Sterimol/L: 16.0504

Surface and Volume Properties
Accessible surface: 571.043	Positive charged surface: 339.762	Negative charged surface: 220.21	Volume: 303.875
Hydrophobic surface: 418.847	Hydrophilic surface: 152.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.