MMsINC Database Search


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MMsINC code: MMs02657085

Type: Neutral
Formula: C₁₆H₁₅N₄O+

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc[n+](c1)C

InChI:

InChI=1/C16H14N4O/c1-20-8-4-5-12(11-20)16(21)19-18-10-13-9-17-15-7-3-2-6-14(13)15/h2-11H,1H3,(H-,17,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7364 kcal/mol

Physical Properties
Molecular Weight: 279.323 g/mol	logS: -2.43953	SlogP: 2.1155	Reactive groups: 0

Topological Properties
Globularity: 0.0021976	Sterimol/B1: 2.10733	Sterimol/B2: 2.51357	Sterimol/B3: 3.17985
Sterimol/B4: 6.47847	Sterimol/L: 17.0267

Surface and Volume Properties
Accessible surface: 536.559	Positive charged surface: 354.162	Negative charged surface: 176.248	Volume: 272.375
Hydrophobic surface: 358.064	Hydrophilic surface: 178.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.