MMsINC Database Search


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MMsINC code: MMs02614586

Type: Neutral
Formula: C₁₈H₁₄FN₅

SMILES:

Fc1ccccc1-c1nc(nc(NCCC#N)c1)-c1cccnc1

InChI:

InChI=1/C18H14FN5/c19-15-7-2-1-6-14(15)16-11-17(22-10-4-8-20)24-18(23-16)13-5-3-9-21-12-13/h1-3,5-7,9,11-12H,4,10H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6831 kcal/mol

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

Topological Properties
Globularity: 0.00797347	Sterimol/B1: 2.3747	Sterimol/B2: 2.37584	Sterimol/B3: 3.56937
Sterimol/B4: 9.63316	Sterimol/L: 16.33

Surface and Volume Properties
Accessible surface: 572.511	Positive charged surface: 348.87	Negative charged surface: 212.57	Volume: 301.625
Hydrophobic surface: 417.694	Hydrophilic surface: 154.817

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.