MMsINC Database Search


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MMsINC code: MMs02109947

Type: Ionized
Formula: C₁₂H₈N₃O₇-

SMILES:

O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(CC(=O)[O-])C1=O

InChI:

InChI=1/C12H9N3O7/c16-9(17)6-14-11(19)10(18)13(12(14)20)5-7-1-3-8(4-2-7)15(21)22/h1-4H,5-6H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3611 kcal/mol

Physical Properties
Molecular Weight: 306.21 g/mol	logS: -3.13023	SlogP: -1.0981	Reactive groups: 0

Topological Properties
Globularity: 0.0962014	Sterimol/B1: 2.91151	Sterimol/B2: 3.04024	Sterimol/B3: 4.46271
Sterimol/B4: 5.5271	Sterimol/L: 15.693

Surface and Volume Properties
Accessible surface: 481.117	Positive charged surface: 197.52	Negative charged surface: 283.598	Volume: 239.875
Hydrophobic surface: 194.84	Hydrophilic surface: 286.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02109946
KEYORGANICS-ZINC02243912