MMsINC Database Search


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MMsINC code: MMs01625155

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(-n2ncc3c2/C(/CC3)=C/c2ccccc2)cc1

InChI:

InChI=1/C19H15N3O2/c23-22(24)18-10-8-17(9-11-18)21-19-15(6-7-16(19)13-20-21)12-14-4-2-1-3-5-14/h1-5,8-13H,6-7H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.436 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.8046	SlogP: 4.26727	Reactive groups: 0

Topological Properties
Globularity: 0.0585507	Sterimol/B1: 2.98984	Sterimol/B2: 3.08796	Sterimol/B3: 3.31077
Sterimol/B4: 8.91258	Sterimol/L: 14.7092

Surface and Volume Properties
Accessible surface: 547.519	Positive charged surface: 291.723	Negative charged surface: 255.795	Volume: 299.5
Hydrophobic surface: 450.836	Hydrophilic surface: 96.683

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.