MMsINC Database Search


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MMsINC code: MMs00575458

Type: Neutral
Formula: C₁₈H₁₃N₃O₇

SMILES:

o1c(ccc1\C=C\C=1NC(=O)NC(=O)C=1[N+](=O)[O-])-c1cc(ccc1)C(OC)
=O

InChI:

InChI=1/C18H13N3O7/c1-27-17(23)11-4-2-3-10(9-11)14-8-6-12(28-14)5-7-13-15(21(25)26)16(22)20-18(24)19-13/h2-9H,1H3,(H2,19,20,22,24)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6606 kcal/mol

Physical Properties
Molecular Weight: 383.316 g/mol	logS: -6.34031	SlogP: 2.0741	Reactive groups: 1

Topological Properties
Globularity: 0.00252853	Sterimol/B1: 2.32992	Sterimol/B2: 2.36619	Sterimol/B3: 2.38366
Sterimol/B4: 9.1883	Sterimol/L: 17.4669

Surface and Volume Properties
Accessible surface: 614.517	Positive charged surface: 318.603	Negative charged surface: 295.914	Volume: 322.5
Hydrophobic surface: 353.403	Hydrophilic surface: 261.114

Pharmacophoric Properties
Hydrogen bond donors: 2	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.