MMsINC Database Search


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MMsINC code: MMs02989593

Type: Neutral
Formula: C₁₅H₁₃N₃O₆

SMILES:

O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)COc1ccccc1

InChI:

InChI=1/C15H13N3O6/c19-15-17(16-8-12-6-7-14(23-12)18(20)21)9-13(24-15)10-22-11-4-2-1-3-5-11/h1-8,13H,9-10H2/b16-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.431 kcal/mol

Physical Properties
Molecular Weight: 331.284 g/mol	logS: -4.5877	SlogP: 2.4215	Reactive groups: 0

Topological Properties
Globularity: 0.0378138	Sterimol/B1: 3.10968	Sterimol/B2: 3.14399	Sterimol/B3: 4.33035
Sterimol/B4: 5.83932	Sterimol/L: 19.8534

Surface and Volume Properties
Accessible surface: 586.264	Positive charged surface: 292.622	Negative charged surface: 293.643	Volume: 283
Hydrophobic surface: 366.551	Hydrophilic surface: 219.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.