MMsINC Database Search


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MMsINC code: MMs02614447

Type: Tautomer
Formula: C₂₀H₁₉N₇

SMILES:

n1c(cc(nc1-c1ccncc1)NCCCn1ccnc1)-c1cccnc1

InChI:

InChI=1/C20H19N7/c1-3-17(14-22-6-1)18-13-19(24-7-2-11-27-12-10-23-15-27)26-20(25-18)16-4-8-21-9-5-16/h1,3-6,8-10,12-15H,2,7,11H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9667 kcal/mol

Physical Properties
Molecular Weight: 357.421 g/mol	logS: -3.45436	SlogP: 3.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0213718	Sterimol/B1: 3.46251	Sterimol/B2: 3.51482	Sterimol/B3: 3.75571
Sterimol/B4: 11.2237	Sterimol/L: 18.383

Surface and Volume Properties
Accessible surface: 649.628	Positive charged surface: 478.69	Negative charged surface: 159.866	Volume: 349.375
Hydrophobic surface: 523.84	Hydrophilic surface: 125.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02614446
PEAKDALE-ZINC01738548