MMsINC Database Search


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MMsINC code: MMs02198212

Type: Neutral
Formula: C₁₅H₁₃N₄+

SMILES:

[nH+]1c2c(n(C)c1-c1c3c([nH]c1)cccc3)ccnc2

InChI:

InChI=1/C15H12N4/c1-19-14-6-7-16-9-13(14)18-15(19)11-8-17-12-5-3-2-4-10(11)12/h2-9,17H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7782 kcal/mol

Physical Properties
Molecular Weight: 249.297 g/mol	logS: -3.39162	SlogP: 2.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0642996	Sterimol/B1: 2.17209	Sterimol/B2: 2.25693	Sterimol/B3: 3.92129
Sterimol/B4: 6.66837	Sterimol/L: 14.5222

Surface and Volume Properties
Accessible surface: 464.811	Positive charged surface: 327.839	Negative charged surface: 133.077	Volume: 246.75
Hydrophobic surface: 323.317	Hydrophilic surface: 141.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02198213
NANOSIN-ZINC01514449