MMsINC Database Search


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MMsINC code: MMs00302495

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)Nc1ccccc1C

InChI:

InChI=1/C12H11N3O2/c1-9-4-2-3-5-11(9)14-12-7-6-10(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)=71.1103 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.00902	SlogP: 3.04182	Reactive groups: 0

Topological Properties
Globularity: 0.0309989	Sterimol/B1: 2.10936	Sterimol/B2: 2.54153	Sterimol/B3: 3.1291
Sterimol/B4: 6.64322	Sterimol/L: 13.8081

Surface and Volume Properties
Accessible surface: 431.128	Positive charged surface: 225.525	Negative charged surface: 205.603	Volume: 212.125
Hydrophobic surface: 330.322	Hydrophilic surface: 100.806

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.