MMsINC Database Search


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MMsINC code: MMs01745574

Type: Neutral
Formula: C₂₁H₁₇N₄+

SMILES:

[nH+]1c2c([nH]c1\C=N\N=C(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H16N4/c1-3-9-16(10-4-1)21(17-11-5-2-6-12-17)25-22-15-20-23-18-13-7-8-14-19(18)24-20/h1-15H,(H,23,24)/p+1/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6893 kcal/mol

Physical Properties
Molecular Weight: 325.395 g/mol	logS: -5.78673	SlogP: 3.8535	Reactive groups: 0

Topological Properties
Globularity: 0.0319214	Sterimol/B1: 2.56615	Sterimol/B2: 3.53832	Sterimol/B3: 3.65362
Sterimol/B4: 9.27549	Sterimol/L: 18.0366

Surface and Volume Properties
Accessible surface: 615.259	Positive charged surface: 378.177	Negative charged surface: 237.081	Volume: 331
Hydrophobic surface: 519.649	Hydrophilic surface: 95.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01745575
IBS-ZINC00522796