MMsINC Database Search


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MMsINC code: MMs01738927

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1C=CC(=N)C=C1

InChI:

InChI=1/C12H11N3O2/c13-11-5-7-14(8-6-11)9-10-1-3-12(4-2-10)15(16)17/h1-8,13H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.489 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.27265	SlogP: 2.72397	Reactive groups: 0

Topological Properties
Globularity: 0.210204	Sterimol/B1: 2.79884	Sterimol/B2: 3.10977	Sterimol/B3: 4.80938
Sterimol/B4: 5.117	Sterimol/L: 12.5807

Surface and Volume Properties
Accessible surface: 433.846	Positive charged surface: 210.33	Negative charged surface: 223.516	Volume: 213.875
Hydrophobic surface: 277.915	Hydrophilic surface: 155.931

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.