MMsINC Database Search


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MMsINC code: MMs02763014

Type: Neutral
Formula: C₁₂H₉N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=N\c1ncccc1

InChI:

InChI=1/C12H9N3O2/c16-15(17)11-6-2-1-5-10(11)9-14-12-7-3-4-8-13-12/h1-9H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8077 kcal/mol

Physical Properties
Molecular Weight: 227.223 g/mol	logS: -3.15297	SlogP: 2.7404	Reactive groups: 0

Topological Properties
Globularity: 0.000661576	Sterimol/B1: 2.12466	Sterimol/B2: 2.23929	Sterimol/B3: 2.52252
Sterimol/B4: 6.77134	Sterimol/L: 14.0298

Surface and Volume Properties
Accessible surface: 435.992	Positive charged surface: 231.575	Negative charged surface: 204.418	Volume: 208.625
Hydrophobic surface: 332.396	Hydrophilic surface: 103.596

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.