MMsINC Database Search


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MMsINC code: MMs01733335

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H13N3O3/c23-19-10-9-14(22(24)25)11-13(19)12-20-21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-12,23H/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.902 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -5.85089	SlogP: 4.2905	Reactive groups: 0

Topological Properties
Globularity: 0.0963748	Sterimol/B1: 2.9329	Sterimol/B2: 4.43977	Sterimol/B3: 4.48189
Sterimol/B4: 8.99959	Sterimol/L: 15.5486

Surface and Volume Properties
Accessible surface: 567.32	Positive charged surface: 260.037	Negative charged surface: 296.427	Volume: 300.5
Hydrophobic surface: 442.029	Hydrophilic surface: 125.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.