MMsINC Database Search


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MMsINC code: MMs00780547

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O(\N=C(\N)/c1cc(ccc1)C)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O4/c1-10-3-2-4-12(9-10)14(16)17-22-15(19)11-5-7-13(8-6-11)18(20)21/h2-9H,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.761 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -5.19238	SlogP: 2.38052	Reactive groups: 0

Topological Properties
Globularity: 0.00209655	Sterimol/B1: 2.1048	Sterimol/B2: 2.51238	Sterimol/B3: 2.56491
Sterimol/B4: 5.75907	Sterimol/L: 18.5556

Surface and Volume Properties
Accessible surface: 532.889	Positive charged surface: 255.749	Negative charged surface: 277.14	Volume: 267.75
Hydrophobic surface: 350.158	Hydrophilic surface: 182.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.