MMsINC Database Search


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MMsINC code: MMs00599881

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1cccc(\N=C\c2[nH]ccc2)c1C

InChI:

InChI=1/C12H11N3O2/c1-9-11(5-2-6-12(9)15(16)17)14-8-10-4-3-7-13-10/h2-8,13H,1H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7876 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.85646	SlogP: 2.98192	Reactive groups: 0

Topological Properties
Globularity: 0.0385676	Sterimol/B1: 2.08928	Sterimol/B2: 2.7601	Sterimol/B3: 2.82283
Sterimol/B4: 6.68034	Sterimol/L: 14.6725

Surface and Volume Properties
Accessible surface: 444.131	Positive charged surface: 219.294	Negative charged surface: 224.837	Volume: 214.25
Hydrophobic surface: 303.52	Hydrophilic surface: 140.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.