MMsINC Database Search


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MMsINC code: MMs03387571

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

O=C(N1CCN=C1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H11N3O3/c1-8-12-6-7-13(8)11(15)9-2-4-10(5-3-9)14(16)17/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.633 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -2.85353	SlogP: 1.469	Reactive groups: 0

Topological Properties
Globularity: 0.0198929	Sterimol/B1: 2.46774	Sterimol/B2: 2.49582	Sterimol/B3: 2.5484
Sterimol/B4: 5.73227	Sterimol/L: 13.6377

Surface and Volume Properties
Accessible surface: 421.941	Positive charged surface: 230.927	Negative charged surface: 191.014	Volume: 206.625
Hydrophobic surface: 285.245	Hydrophilic surface: 136.696

Pharmacophoric Properties
Hydrogen bond donors: 0	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.