MMsINC Database Search


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MMsINC code: MMs00297830

Type: Ionized
Formula: C₁₂H₁₅N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCC[NH3+])cc1

InChI:

InChI=1/C12H14N4O2/c13-6-2-8-14-10-4-5-11(16(17)18)9-3-1-7-15-12(9)10/h1,3-5,7,14H,2,6,8,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.123 kcal/mol

Physical Properties
Molecular Weight: 247.278 g/mol	logS: -2.42885	SlogP: 1.1869	Reactive groups: 0

Topological Properties
Globularity: 0.018473	Sterimol/B1: 2.69556	Sterimol/B2: 2.83271	Sterimol/B3: 2.86137
Sterimol/B4: 7.22118	Sterimol/L: 14.8805

Surface and Volume Properties
Accessible surface: 476.033	Positive charged surface: 321.233	Negative charged surface: 150.526	Volume: 235.375
Hydrophobic surface: 288.923	Hydrophilic surface: 187.11

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

search links for this molecule:

Parent related molecule:

MMs00297829
ASINEX-ZINC04036568