MMsINC Database Search


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MMsINC code: MMs00291133

Type: Ionized
Formula: C₁₁H₁₃N₄O₂+

SMILES:

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

InChI:

InChI=1/C11H12N4O2/c12-5-7-13-9-3-4-10(15(16)17)8-2-1-6-14-11(8)9/h1-4,6,13H,5,7,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7133 kcal/mol

Physical Properties
Molecular Weight: 233.251 g/mol	logS: -2.22708	SlogP: 0.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0204802	Sterimol/B1: 2.7008	Sterimol/B2: 2.84633	Sterimol/B3: 2.96718
Sterimol/B4: 7.12088	Sterimol/L: 13.4699

Surface and Volume Properties
Accessible surface: 450.251	Positive charged surface: 295.83	Negative charged surface: 149.304	Volume: 216.625
Hydrophobic surface: 259.169	Hydrophilic surface: 191.082

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

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Parent related molecule:

MMs00291132
ASINEX-ZINC03877835