MMsINC Database Search


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MMsINC code: MMs00737126

Type: Neutral
Formula: C₁₂H₉N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N=C\c1ccccc1O

InChI:

InChI=1/C12H9N3O4/c16-11-4-2-1-3-9(11)7-13-14-8-10-5-6-12(19-10)15(17)18/h1-8,16H/b13-7+,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.556 kcal/mol

Physical Properties
Molecular Weight: 259.221 g/mol	logS: -3.98401	SlogP: 2.3464	Reactive groups: 0

Topological Properties
Globularity: 0.00137613	Sterimol/B1: 2.11459	Sterimol/B2: 2.16416	Sterimol/B3: 3.49699
Sterimol/B4: 5.34311	Sterimol/L: 16.9866

Surface and Volume Properties
Accessible surface: 494.348	Positive charged surface: 257.504	Negative charged surface: 236.844	Volume: 226.625
Hydrophobic surface: 289.596	Hydrophilic surface: 204.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.