MMsINC Database Search


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MMsINC code: MMs00116340

Type: Neutral
Formula: C₂₁H₁₆N₅+

SMILES:

[nH+]1c2c([nH]c1-c1c(n[nH]c1-c1cccnc1)-c1ccccc1)cccc2

InChI:

InChI=1/C21H15N5/c1-2-7-14(8-3-1)19-18(20(26-25-19)15-9-6-12-22-13-15)21-23-16-10-4-5-11-17(16)24-21/h1-13H,(H,23,24)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6237 kcal/mol

Physical Properties
Molecular Weight: 338.394 g/mol	logS: -6.43411	SlogP: 4.1011	Reactive groups: 0

Topological Properties
Globularity: 0.0884635	Sterimol/B1: 3.25468	Sterimol/B2: 3.85201	Sterimol/B3: 3.99765
Sterimol/B4: 8.58035	Sterimol/L: 15.4994

Surface and Volume Properties
Accessible surface: 589.284	Positive charged surface: 362.046	Negative charged surface: 227.239	Volume: 329.5
Hydrophobic surface: 483.775	Hydrophilic surface: 105.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00116341
ASINEX-ZINC00312310