MMsINC Database Search


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MMsINC code: MMs03247351

Type: Neutral
Formula: C₁₇H₁₄N₂O₇

SMILES:

O(C)c1cc(C(=O)\C=C\c2cc([N+](=O)[O-])ccc2)c([N+](=O)[O-])cc1
OC

InChI:

InChI=1/C17H14N2O7/c1-25-16-9-13(14(19(23)24)10-17(16)26-2)15(20)7-6-11-4-3-5-12(8-11)18(21)22/h3-10H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.329 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -5.64473	SlogP: 3.4163	Reactive groups: 1

Topological Properties
Globularity: 0.00686152	Sterimol/B1: 2.39205	Sterimol/B2: 2.55214	Sterimol/B3: 2.81964
Sterimol/B4: 8.83263	Sterimol/L: 18.7709

Surface and Volume Properties
Accessible surface: 584.615	Positive charged surface: 296.955	Negative charged surface: 287.66	Volume: 307.25
Hydrophobic surface: 387.514	Hydrophilic surface: 197.101

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.