MMsINC Database Search


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MMsINC code: MMs03425841

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1N=Nc1cc(ccc1O)CC

InChI:

InChI=1/C15H15N3O4/c1-3-10-4-6-14(19)12(8-10)16-17-13-9-11(18(20)21)5-7-15(13)22-2/h4-9,19H,3H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3568 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -4.74548	SlogP: 4.28677	Reactive groups: 0

Topological Properties
Globularity: 0.0235217	Sterimol/B1: 2.03586	Sterimol/B2: 3.5506	Sterimol/B3: 3.95046
Sterimol/B4: 7.3201	Sterimol/L: 14.5378

Surface and Volume Properties
Accessible surface: 551.043	Positive charged surface: 322.607	Negative charged surface: 228.437	Volume: 276.5
Hydrophobic surface: 392.271	Hydrophilic surface: 158.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.