MMsINC Database Search


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MMsINC code: MMs00135069

Type: Neutral
Formula: C₁₅H₁₆N₄+2

SMILES:

[nH+]1c2c(n(C)c1NC(=[NH2+])c1ccccc1)cccc2

InChI:

InChI=1/C15H14N4/c1-19-13-10-6-5-9-12(13)17-15(19)18-14(16)11-7-3-2-4-8-11/h2-10H,1H3,(H2,16,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.13737 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -4.4223	SlogP: 0.9694	Reactive groups: 0

Topological Properties
Globularity: 0.144612	Sterimol/B1: 2.21367	Sterimol/B2: 3.65118	Sterimol/B3: 4.05681
Sterimol/B4: 7.46052	Sterimol/L: 12.6053

Surface and Volume Properties
Accessible surface: 480.718	Positive charged surface: 330.707	Negative charged surface: 150.011	Volume: 256.75
Hydrophobic surface: 360.803	Hydrophilic surface: 119.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00135070
ASINEX-ZINC00444989