MMsINC Database Search


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MMsINC code: MMs02247006

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

OC(=O)C(NC(=O)c1ccccc1[N+](=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N3O5/c22-17(13-6-2-4-8-16(13)21(25)26)20-15(18(23)24)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,15,19H,9H2,(H,20,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5744 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -4.43635	SlogP: 2.50177	Reactive groups: 0

Topological Properties
Globularity: 0.111563	Sterimol/B1: 2.15757	Sterimol/B2: 5.07723	Sterimol/B3: 5.37391
Sterimol/B4: 6.40916	Sterimol/L: 14.8189

Surface and Volume Properties
Accessible surface: 562.598	Positive charged surface: 287.019	Negative charged surface: 271.503	Volume: 310.875
Hydrophobic surface: 355.77	Hydrophilic surface: 206.828

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02247007
NCID-ZINC01592494