MMsINC Database Search


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MMsINC code: MMs00593141

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O(C)c1cc(C(=O)Nc2ncc(cc2)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C15H15N3O5/c1-9-4-5-14(16-8-9)17-15(19)10-6-12(22-2)13(23-3)7-11(10)18(20)21/h4-8H,1-3H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.437 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -3.45945	SlogP: 2.56772	Reactive groups: 0

Topological Properties
Globularity: 0.0357069	Sterimol/B1: 2.94508	Sterimol/B2: 3.5003	Sterimol/B3: 5.21512
Sterimol/B4: 6.14056	Sterimol/L: 17.1497

Surface and Volume Properties
Accessible surface: 554.265	Positive charged surface: 370.966	Negative charged surface: 183.299	Volume: 281.375
Hydrophobic surface: 422.416	Hydrophilic surface: 131.849

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.