MMsINC Database Search


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MMsINC code: MMs00607946

Type: Neutral
Formula: C₁₇H₉N₃O₄

SMILES:

O=C1N(C(=O)c2c1c([N+](=O)[O-])ccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C17H9N3O4/c21-16-11-6-2-7-12(20(23)24)14(11)17(22)19(16)13-8-1-4-10-5-3-9-18-15(10)13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.191 kcal/mol

Physical Properties
Molecular Weight: 319.276 g/mol	logS: -5.13736	SlogP: 2.9436	Reactive groups: 0

Topological Properties
Globularity: 0.147685	Sterimol/B1: 2.51096	Sterimol/B2: 4.5779	Sterimol/B3: 4.74708
Sterimol/B4: 7.39752	Sterimol/L: 14.1271

Surface and Volume Properties
Accessible surface: 509.199	Positive charged surface: 248.076	Negative charged surface: 255.588	Volume: 272.25
Hydrophobic surface: 367.13	Hydrophilic surface: 142.069

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.