MMsINC Database Search


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MMsINC code: MMs01780120

Type: Neutral
Formula: C₁₇H₁₀N₂O₅

SMILES:

O\1c2c(ccc(OCC#N)c2)C(=O)/C/1=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H10N2O5/c18-6-7-23-13-4-5-14-15(10-13)24-16(17(14)20)9-11-2-1-3-12(8-11)19(21)22/h1-5,8-10H,7H2/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.205 kcal/mol

Physical Properties
Molecular Weight: 322.276 g/mol	logS: -5.76647	SlogP: 3.11338	Reactive groups: 1

Topological Properties
Globularity: 0.0230346	Sterimol/B1: 2.19517	Sterimol/B2: 2.48223	Sterimol/B3: 4.09929
Sterimol/B4: 5.62037	Sterimol/L: 19.8075

Surface and Volume Properties
Accessible surface: 539.803	Positive charged surface: 262.824	Negative charged surface: 276.979	Volume: 278.75
Hydrophobic surface: 332.636	Hydrophilic surface: 207.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.