MMsINC Database Search


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MMsINC code: MMs02614495

Type: Tautomer
Formula: C₁₇H₁₈FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCCn2ccnc2)c1)C

InChI:

InChI=1/C17H18FN5/c1-13-21-16(14-3-5-15(18)6-4-14)11-17(22-13)20-7-2-9-23-10-8-19-12-23/h3-6,8,10-12H,2,7,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8858 kcal/mol

Physical Properties
Molecular Weight: 311.364 g/mol	logS: -3.57225	SlogP: 3.55622	Reactive groups: 0

Topological Properties
Globularity: 0.0276092	Sterimol/B1: 2.21178	Sterimol/B2: 3.48331	Sterimol/B3: 3.73482
Sterimol/B4: 9.75651	Sterimol/L: 17.9044

Surface and Volume Properties
Accessible surface: 594.185	Positive charged surface: 390.253	Negative charged surface: 198.341	Volume: 302.125
Hydrophobic surface: 489.4	Hydrophilic surface: 104.785

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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Parent related molecule:

MMs02614494
PEAKDALE-ZINC01738747