MMsINC Database Search


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MMsINC code: MMs02628527

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1-n1nc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15N3O2/c25-24(26)20-14-8-7-13-19(20)23-21(17-11-5-2-6-12-17)15-18(22-23)16-9-3-1-4-10-16/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.581 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -7.11938	SlogP: 5.1145	Reactive groups: 0

Topological Properties
Globularity: 0.0774677	Sterimol/B1: 3.89892	Sterimol/B2: 4.65382	Sterimol/B3: 5.00941
Sterimol/B4: 6.57023	Sterimol/L: 14.8758

Surface and Volume Properties
Accessible surface: 575.619	Positive charged surface: 276.1	Negative charged surface: 299.519	Volume: 323.75
Hydrophobic surface: 498.984	Hydrophilic surface: 76.635

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.