MMsINC Database Search


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MMsINC code: MMs03801557

Type: Ionized
Formula: C₁₄H₅N₂O₈-

SMILES:

O1c2c(cc(cc2[N+](=O)[O-])C(=O)[O-])C(=O)c2cc([N+](=O)[O-])cc
c12

InChI:

InChI=1/C14H6N2O8/c17-12-8-5-7(15(20)21)1-2-11(8)24-13-9(12)3-6(14(18)19)4-10(13)16(22)23/h1-5H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6363 kcal/mol

Physical Properties
Molecular Weight: 329.2 g/mol	logS: -5.81695	SlogP: 1.2032	Reactive groups: 0

Topological Properties
Globularity: 0.00743793	Sterimol/B1: 2.89323	Sterimol/B2: 2.93268	Sterimol/B3: 4.03707
Sterimol/B4: 5.74305	Sterimol/L: 15.6175

Surface and Volume Properties
Accessible surface: 489.046	Positive charged surface: 153.955	Negative charged surface: 335.091	Volume: 246
Hydrophobic surface: 196.721	Hydrophilic surface: 292.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03801556
PUBCHEM-ZINC06567569