MMsINC Database Search


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MMsINC code: MMs01520462

Type: Neutral
Formula: C₁₈H₁₁N₃O₅

SMILES:

O=C1N(CC(=O)c2c3c([nH]c2)cccc3)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C18H11N3O5/c22-15(12-8-19-13-6-2-1-4-10(12)13)9-20-17(23)11-5-3-7-14(21(25)26)16(11)18(20)24/h1-8,19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5537 kcal/mol

Physical Properties
Molecular Weight: 349.302 g/mol	logS: -5.11411	SlogP: 2.555	Reactive groups: 0

Topological Properties
Globularity: 0.0904043	Sterimol/B1: 2.55098	Sterimol/B2: 4.14308	Sterimol/B3: 5.14869
Sterimol/B4: 6.61935	Sterimol/L: 16.3974

Surface and Volume Properties
Accessible surface: 554.859	Positive charged surface: 253.82	Negative charged surface: 295.195	Volume: 297
Hydrophobic surface: 343.483	Hydrophilic surface: 211.376

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.