MMsINC Database Search


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MMsINC code: MMs02131030

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1nc(ncc1)C

InChI:

InChI=1/C11H9N3O2/c1-8-12-6-5-11(13-8)9-3-2-4-10(7-9)14(15)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8375 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -3.46544	SlogP: 2.36022	Reactive groups: 0

Topological Properties
Globularity: 0.00823878	Sterimol/B1: 2.10664	Sterimol/B2: 2.49862	Sterimol/B3: 3.19982
Sterimol/B4: 5.99933	Sterimol/L: 12.4852

Surface and Volume Properties
Accessible surface: 409.194	Positive charged surface: 207.917	Negative charged surface: 196.417	Volume: 194.875
Hydrophobic surface: 293.573	Hydrophilic surface: 115.621

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.