MMsINC Database Search


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MMsINC code: MMs00726638

Type: Neutral
Formula: C₁₄H₁₁N₃O₄

SMILES:

O=[N+]([O-])c1ccccc1\C=N\c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C14H11N3O4/c1-10-6-7-12(16(18)19)8-13(10)15-9-11-4-2-3-5-14(11)17(20)21/h2-9H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8524 kcal/mol

Physical Properties
Molecular Weight: 285.259 g/mol	logS: -5.05055	SlogP: 3.56202	Reactive groups: 0

Topological Properties
Globularity: 0.0376968	Sterimol/B1: 2.24988	Sterimol/B2: 2.65799	Sterimol/B3: 3.30556
Sterimol/B4: 7.92691	Sterimol/L: 14.3685

Surface and Volume Properties
Accessible surface: 492.073	Positive charged surface: 206.754	Negative charged surface: 285.319	Volume: 248.75
Hydrophobic surface: 328.372	Hydrophilic surface: 163.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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.