MMsINC Database Search


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MMsINC code: MMs00775914

Type: Ionized
Formula: C₁₁H₁₇N₄O₂+

SMILES:

O=[N+]([O-])c1cc(C)c(N)cc1N1CC[NH2+]CC1

InChI:

InChI=1/C11H16N4O2/c1-8-6-11(15(16)17)10(7-9(8)12)14-4-2-13-3-5-14/h6-7,13H,2-5,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.485 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -1.87526	SlogP: -0.13118	Reactive groups: 0

Topological Properties
Globularity: 0.0897193	Sterimol/B1: 3.16309	Sterimol/B2: 3.76868	Sterimol/B3: 4.50833
Sterimol/B4: 4.85712	Sterimol/L: 12.6323

Surface and Volume Properties
Accessible surface: 438.942	Positive charged surface: 319.969	Negative charged surface: 118.972	Volume: 227.5
Hydrophobic surface: 259.23	Hydrophilic surface: 179.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00775913
CHEMBRIDGE-ZINC04675101