MMsINC Database Search


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MMsINC code: MMs00349483

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9982 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.32247	SlogP: 3.04182	Reactive groups: 0

Topological Properties
Globularity: 0.036798	Sterimol/B1: 2.08517	Sterimol/B2: 2.3054	Sterimol/B3: 3.21582
Sterimol/B4: 6.67291	Sterimol/L: 13.7034

Surface and Volume Properties
Accessible surface: 435.757	Positive charged surface: 233.124	Negative charged surface: 202.633	Volume: 213.375
Hydrophobic surface: 323.919	Hydrophilic surface: 111.838

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.