MMsINC Database Search


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MMsINC code: MMs01948168

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O=C1N=C/2N(CC\C\2=C/c2ccccc2[N+](=O)[O-])c2c1cccc2

InChI:

InChI=1/C18H13N3O3/c22-18-14-6-2-4-8-16(14)20-10-9-13(17(20)19-18)11-12-5-1-3-7-15(12)21(23)24/h1-8,11H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.127 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -5.18976	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0316864	Sterimol/B1: 2.1264	Sterimol/B2: 2.4628	Sterimol/B3: 4.08276
Sterimol/B4: 6.48007	Sterimol/L: 16.3248

Surface and Volume Properties
Accessible surface: 519.011	Positive charged surface: 266.119	Negative charged surface: 252.892	Volume: 285.5
Hydrophobic surface: 370.528	Hydrophilic surface: 148.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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.