MMsINC Database Search


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MMsINC code: MMs03298847

Type: Neutral
Formula: C₁₈H₁₁N₃O₆

SMILES:

o1c(ccc1N(O)O)C(=O)\N=C\1/C=C(C(=O)C=C/1)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H11N3O6/c22-13-6-5-10(19-17(23)15-7-8-16(26-15)21(24)25)9-11(13)18-20-12-3-1-2-4-14(12)27-18/h1-9,24-25H/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5579 kcal/mol

Physical Properties
Molecular Weight: 365.301 g/mol	logS: -5.29351	SlogP: 2.8093	Reactive groups: 1

Topological Properties
Globularity: 0.0346218	Sterimol/B1: 2.87889	Sterimol/B2: 3.82715	Sterimol/B3: 4.34827
Sterimol/B4: 6.20579	Sterimol/L: 18.7817

Surface and Volume Properties
Accessible surface: 607.683	Positive charged surface: 313.828	Negative charged surface: 293.854	Volume: 307.125
Hydrophobic surface: 359.597	Hydrophilic surface: 248.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.