MMsINC Database Search


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MMsINC code: MMs03225599

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C16H15N3O4/c1-11(20)18(2)14-5-3-13(4-6-14)17-10-12-9-15(19(22)23)7-8-16(12)21/h3-10,21H,1-2H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.562 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -3.84136	SlogP: 3.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0224168	Sterimol/B1: 2.37674	Sterimol/B2: 3.49081	Sterimol/B3: 3.74349
Sterimol/B4: 5.35647	Sterimol/L: 17.9687

Surface and Volume Properties
Accessible surface: 545.986	Positive charged surface: 299.611	Negative charged surface: 246.375	Volume: 286
Hydrophobic surface: 382.101	Hydrophilic surface: 163.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.