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MMsINC code: MMs02614593

Type: Tautomer
Formula: C₂₁H₁₉FN₆

SMILES:

Fc1ccccc1-c1nc(nc(NCCCn2ccnc2)c1)-c1ccncc1

InChI:

InChI=1/C21H19FN6/c22-18-5-2-1-4-17(18)19-14-20(25-8-3-12-28-13-11-24-15-28)27-21(26-19)16-6-9-23-10-7-16/h1-2,4-7,9-11,13-15H,3,8,12H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6809 kcal/mol

Physical Properties
Molecular Weight: 374.423 g/mol	logS: -5.00748	SlogP: 4.3098	Reactive groups: 0

Topological Properties
Globularity: 0.0212156	Sterimol/B1: 2.74557	Sterimol/B2: 3.49021	Sterimol/B3: 3.72719
Sterimol/B4: 11.9963	Sterimol/L: 18.3555

Surface and Volume Properties
Accessible surface: 656.942	Positive charged surface: 447.588	Negative charged surface: 198.283	Volume: 358
Hydrophobic surface: 549.002	Hydrophilic surface: 107.94

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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Parent related molecule:

MMs02614592
PEAKDALE-ZINC01739150