MMsINC Database Search


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MMsINC code: MMs02154355

Type: Neutral
Formula: C₂₀H₁₅N₃O₅

SMILES:

Oc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C20H15N3O5/c24-18-8-4-2-6-16(18)20(26)22-14-11-9-13(10-12-14)21-19(25)15-5-1-3-7-17(15)23(27)28/h1-12,24H,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.677 kcal/mol

Physical Properties
Molecular Weight: 377.356 g/mol	logS: -5.75314	SlogP: 3.805	Reactive groups: 0

Topological Properties
Globularity: 0.0271938	Sterimol/B1: 2.72689	Sterimol/B2: 2.84541	Sterimol/B3: 4.29643
Sterimol/B4: 6.00101	Sterimol/L: 20.5997

Surface and Volume Properties
Accessible surface: 622.891	Positive charged surface: 316.983	Negative charged surface: 305.908	Volume: 333
Hydrophobic surface: 450.187	Hydrophilic surface: 172.704

Pharmacophoric Properties
Hydrogen bond donors: 3	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.