MMsINC Database Search


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MMsINC code: MMs01712754

Type: Neutral
Formula: C₂₁H₁₉N₇

SMILES:

n1c(cc(nc1N\N=C\c1cn(nc1-c1cccnc1)-c1ccccc1)C)C

InChI:

InChI=1/C21H19N7/c1-15-11-16(2)25-21(24-15)26-23-13-18-14-28(19-8-4-3-5-9-19)27-20(18)17-7-6-10-22-12-17/h3-14H,1-2H3,(H,24,25,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.529 kcal/mol

Physical Properties
Molecular Weight: 369.432 g/mol	logS: -4.42924	SlogP: 3.78714	Reactive groups: 0

Topological Properties
Globularity: 0.0139455	Sterimol/B1: 2.69834	Sterimol/B2: 3.45077	Sterimol/B3: 3.698
Sterimol/B4: 6.93923	Sterimol/L: 19.4523

Surface and Volume Properties
Accessible surface: 624.77	Positive charged surface: 389.173	Negative charged surface: 235.598	Volume: 360.875
Hydrophobic surface: 517.877	Hydrophilic surface: 106.893

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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Ions/Tautomers related molecules: no related molecules available.