MMsINC Database Search


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MMsINC code: MMs02614150

Type: Tautomer
Formula: C₁₆H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)NCCCn1ccnc1

InChI:

InChI=1/C16H16FN5/c17-15-4-2-13(3-5-15)14-10-20-16(21-11-14)19-6-1-8-22-9-7-18-12-22/h2-5,7,9-12H,1,6,8H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7619 kcal/mol

Physical Properties
Molecular Weight: 297.337 g/mol	logS: -3.90164	SlogP: 3.2478	Reactive groups: 0

Topological Properties
Globularity: 0.0194654	Sterimol/B1: 2.70664	Sterimol/B2: 3.47078	Sterimol/B3: 3.74648
Sterimol/B4: 5.17281	Sterimol/L: 20.0488

Surface and Volume Properties
Accessible surface: 555.537	Positive charged surface: 380.981	Negative charged surface: 163.484	Volume: 284
Hydrophobic surface: 466.066	Hydrophilic surface: 89.471

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

search links for this molecule:

Parent related molecule:

MMs02614149
PEAKDALE-ZINC01736557