MMsINC Database Search


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MMsINC code: MMs01086103

Type: Ionized
Formula: C₁₂H₁₅N₄O₂+

SMILES:

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

InChI:

InChI=1/C12H14N4O2/c1-8(13)7-15-10-4-5-11(16(17)18)9-3-2-6-14-12(9)10/h2-6,8,15H,7,13H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3579 kcal/mol

Physical Properties
Molecular Weight: 247.278 g/mol	logS: -2.55429	SlogP: 1.1853	Reactive groups: 0

Topological Properties
Globularity: 0.0451188	Sterimol/B1: 2.61087	Sterimol/B2: 3.42903	Sterimol/B3: 4.32024
Sterimol/B4: 5.74819	Sterimol/L: 13.9248

Surface and Volume Properties
Accessible surface: 472.576	Positive charged surface: 299.565	Negative charged surface: 167.257	Volume: 235.625
Hydrophobic surface: 290.176	Hydrophilic surface: 182.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01086102
CHEMSTAR-ZINC03998834