MMsINC Database Search


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MMsINC code: MMs00540781

Type: Ionized
Formula: C₁₃H₁₇N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCC[NH2+]CC)cc1

InChI:

InChI=1/C13H16N4O2/c1-2-14-8-9-15-11-5-6-12(17(18)19)10-4-3-7-16-13(10)11/h3-7,14-15H,2,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2465 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -2.62987	SlogP: 1.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0166327	Sterimol/B1: 2.73656	Sterimol/B2: 2.81315	Sterimol/B3: 4.54686
Sterimol/B4: 5.54388	Sterimol/L: 16.2619

Surface and Volume Properties
Accessible surface: 509.743	Positive charged surface: 336.757	Negative charged surface: 168.42	Volume: 252.875
Hydrophobic surface: 343.545	Hydrophilic surface: 166.198

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:

MMs00540780
CHEMBLOCK-ZINC03894078