MMsINC Database Search


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MMsINC code: MMs00343726

Type: Ionized
Formula: C₁₃H₁₅N₄O₂+

SMILES:

O=[N+]([O-])c1c2ncccc2c(N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C13H14N4O2/c18-17(19)12-4-3-11(16-8-6-14-7-9-16)10-2-1-5-15-13(10)12/h1-5,14H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.097 kcal/mol

Physical Properties
Molecular Weight: 259.289 g/mol	logS: -2.58245	SlogP: 0.5264	Reactive groups: 0

Topological Properties
Globularity: 0.108631	Sterimol/B1: 2.49983	Sterimol/B2: 3.01358	Sterimol/B3: 3.8103
Sterimol/B4: 7.47273	Sterimol/L: 12.8454

Surface and Volume Properties
Accessible surface: 463.909	Positive charged surface: 314.118	Negative charged surface: 145.625	Volume: 242.25
Hydrophobic surface: 295.284	Hydrophilic surface: 168.625

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:

MMs00343725
ASINEX-ZINC04499384