MMsINC Database Search


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MMsINC code: MMs00756281

Type: Neutral
Formula: C₁₅H₁₀N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1Nc1c2ncccc2ccc1

InChI:

InChI=1/C15H10N4O4/c20-18(21)11-6-7-12(14(9-11)19(22)23)17-13-5-1-3-10-4-2-8-16-15(10)13/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.595 kcal/mol

Physical Properties
Molecular Weight: 310.269 g/mol	logS: -5.1742	SlogP: 3.7948	Reactive groups: 0

Topological Properties
Globularity: 0.104223	Sterimol/B1: 2.45894	Sterimol/B2: 2.65106	Sterimol/B3: 5.54172
Sterimol/B4: 6.48452	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 498.566	Positive charged surface: 226.852	Negative charged surface: 266.179	Volume: 262
Hydrophobic surface: 325.971	Hydrophilic surface: 172.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.