MMsINC Database Search


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MMsINC code: MMs00586889

Type: Neutral
Formula: C₁₉H₁₁N₃O₄

SMILES:

O=C1N(C(=O)c2ncccc12)c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H11N3O4/c23-18-16-2-1-11-20-17(16)19(24)21(18)14-7-3-12(4-8-14)13-5-9-15(10-6-13)22(25)26/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.169 kcal/mol

Physical Properties
Molecular Weight: 345.314 g/mol	logS: -5.86998	SlogP: 3.4574	Reactive groups: 0

Topological Properties
Globularity: 3.45709e-07	Sterimol/B1: 2.1009	Sterimol/B2: 2.10326	Sterimol/B3: 3.42421
Sterimol/B4: 4.56928	Sterimol/L: 19.3668

Surface and Volume Properties
Accessible surface: 549.484	Positive charged surface: 242.836	Negative charged surface: 295.738	Volume: 300.25
Hydrophobic surface: 370.367	Hydrophilic surface: 179.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.