MMsINC Database Search


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MMsINC code: MMs02314636

Type: Neutral
Formula: C₁₇H₁₄N₄O₇

SMILES:

O=C(c1ccc(NC(=O)C)cc1[N+](=O)[O-])c1ccc(NC(=O)C)cc1[N+](=O)[
O-]

InChI:

InChI=1/C17H14N4O7/c1-9(22)18-11-3-5-13(15(7-11)20(25)26)17(24)14-6-4-12(19-10(2)23)8-16(14)21(27)28/h3-8H,1-2H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.77 kcal/mol

Physical Properties
Molecular Weight: 386.32 g/mol	logS: -5.45705	SlogP: 2.6508	Reactive groups: 0

Topological Properties
Globularity: 0.113098	Sterimol/B1: 2.73706	Sterimol/B2: 4.32442	Sterimol/B3: 4.91201
Sterimol/B4: 7.13425	Sterimol/L: 17.6035

Surface and Volume Properties
Accessible surface: 584.954	Positive charged surface: 279.105	Negative charged surface: 305.848	Volume: 317.625
Hydrophobic surface: 335.696	Hydrophilic surface: 249.258

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.