MMsINC Database Search


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MMsINC code: MMs00822001

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C13H10N4O4/c18-12-2-1-10(17(20)21)7-11(12)13(19)16-15-8-9-3-5-14-6-4-9/h1-8,18H,(H,16,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6354 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -2.70829	SlogP: 1.4593	Reactive groups: 0

Topological Properties
Globularity: 0.0012389	Sterimol/B1: 2.14096	Sterimol/B2: 2.18712	Sterimol/B3: 4.73615
Sterimol/B4: 5.12081	Sterimol/L: 15.8363

Surface and Volume Properties
Accessible surface: 504.159	Positive charged surface: 283.784	Negative charged surface: 220.374	Volume: 244.875
Hydrophobic surface: 295.905	Hydrophilic surface: 208.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.