MMsINC Database Search


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MMsINC code: MMs00777647

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C13H10N4O4/c18-12-4-3-11(17(20)21)6-10(12)8-15-16-13(19)9-2-1-5-14-7-9/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)=104.807 kcal/mol

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

Topological Properties
Globularity: 0.00115521	Sterimol/B1: 2.14742	Sterimol/B2: 2.15402	Sterimol/B3: 3.80322
Sterimol/B4: 4.96033	Sterimol/L: 17.5882

Surface and Volume Properties
Accessible surface: 497.403	Positive charged surface: 276.939	Negative charged surface: 220.464	Volume: 246.25
Hydrophobic surface: 298.85	Hydrophilic surface: 198.553

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.