MMsINC Database Search


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MMsINC code: MMs00556843

Type: Neutral
Formula: C₁₄H₈N₄O₃

SMILES:

O=[N+]([O-])c1cc2[n+]([O-])n(c(c2cc1)C#N)-c1ccccc1

InChI:

InChI=1/C14H8N4O3/c15-9-14-12-7-6-11(18(20)21)8-13(12)17(19)16(14)10-4-2-1-3-5-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.185 kcal/mol

Physical Properties
Molecular Weight: 280.243 g/mol	logS: -5.01284	SlogP: 2.04378	Reactive groups: 0

Topological Properties
Globularity: 0.0277883	Sterimol/B1: 2.74436	Sterimol/B2: 2.80094	Sterimol/B3: 3.6993
Sterimol/B4: 5.90381	Sterimol/L: 15.4657

Surface and Volume Properties
Accessible surface: 476.815	Positive charged surface: 166.605	Negative charged surface: 304.236	Volume: 240.625
Hydrophobic surface: 302.314	Hydrophilic surface: 174.501

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.