MMsINC Database Search


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MMsINC code: MMs02118879

Type: Ionized
Formula: C₁₁H₁₅N₄O₂+

SMILES:

O=[N+]([O-])c1cc2c(nn(c2)CC[NH+](C)C)cc1

InChI:

InChI=1/C11H14N4O2/c1-13(2)5-6-14-8-9-7-10(15(16)17)3-4-11(9)12-14/h3-4,7-8H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8689 kcal/mol

Physical Properties
Molecular Weight: 235.267 g/mol	logS: -2.22534	SlogP: 0.3554	Reactive groups: 0

Topological Properties
Globularity: 0.0648274	Sterimol/B1: 2.30946	Sterimol/B2: 3.97073	Sterimol/B3: 4.23548
Sterimol/B4: 4.86171	Sterimol/L: 15.2174

Surface and Volume Properties
Accessible surface: 459.744	Positive charged surface: 298.486	Negative charged surface: 156.347	Volume: 225.375
Hydrophobic surface: 282.585	Hydrophilic surface: 177.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02118878
KEYORGANICS-ZINC04050547