MMsINC Database Search


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MMsINC code: MMs02006642

Type: Neutral
Formula: C₂₁H₁₆N₆

SMILES:

n1c(c(nnc1N\N=C\c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H16N6/c1-3-7-17(8-4-1)19-20(18-9-5-2-6-10-18)25-27-21(24-19)26-23-15-16-11-13-22-14-12-16/h1-15H,(H,24,26,27)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.703 kcal/mol

Physical Properties
Molecular Weight: 352.401 g/mol	logS: -5.56399	SlogP: 4.0466	Reactive groups: 0

Topological Properties
Globularity: 0.0143938	Sterimol/B1: 2.64798	Sterimol/B2: 3.02774	Sterimol/B3: 3.28893
Sterimol/B4: 8.76056	Sterimol/L: 18.0602

Surface and Volume Properties
Accessible surface: 621.961	Positive charged surface: 381.682	Negative charged surface: 234.771	Volume: 340.375
Hydrophobic surface: 493.124	Hydrophilic surface: 128.837

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.