MMsINC Database Search


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MMsINC code: MMs00546790

Type: Neutral
Formula: C₁₁H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1c(ncnc1N)NCc1ccccc1

InChI:

InChI=1/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3408 kcal/mol

Physical Properties
Molecular Weight: 245.242 g/mol	logS: -2.98573	SlogP: 1.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0864541	Sterimol/B1: 3.61717	Sterimol/B2: 3.61839	Sterimol/B3: 3.72421
Sterimol/B4: 5.24476	Sterimol/L: 14.2701

Surface and Volume Properties
Accessible surface: 458.868	Positive charged surface: 261.677	Negative charged surface: 197.191	Volume: 216.875
Hydrophobic surface: 242.291	Hydrophilic surface: 216.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.