MMsINC Database Search


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MMsINC code: MMs00433982

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1ncc(cc1)CC

InChI:

InChI=1/C15H14N4O4/c1-2-10-3-5-13(16-8-10)15(21)18-17-9-11-7-12(19(22)23)4-6-14(11)20/h3-9,20H,2H2,1H3,(H,18,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.615 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -3.5369	SlogP: 2.02167	Reactive groups: 0

Topological Properties
Globularity: 0.010595	Sterimol/B1: 2.08733	Sterimol/B2: 3.48635	Sterimol/B3: 3.96418
Sterimol/B4: 4.96549	Sterimol/L: 19.5536

Surface and Volume Properties
Accessible surface: 562.549	Positive charged surface: 321.892	Negative charged surface: 240.657	Volume: 280
Hydrophobic surface: 331.354	Hydrophilic surface: 231.195

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.