MMsINC Database Search


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MMsINC code: MMs03205603

Type: Ionized
Formula: C₁₄H₉N₂O₅-

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-13-10(4-2-6-12(13)16(20)21)8-15-11-5-1-3-9(7-11)14(18)19/h1-8,17H,(H,18,19)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8561 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -3.96775	SlogP: 1.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0866804	Sterimol/B1: 2.14571	Sterimol/B2: 2.92377	Sterimol/B3: 5.05972
Sterimol/B4: 5.46257	Sterimol/L: 14.8535

Surface and Volume Properties
Accessible surface: 495.173	Positive charged surface: 207.245	Negative charged surface: 287.928	Volume: 244.625
Hydrophobic surface: 285.015	Hydrophilic surface: 210.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03205602
PUBCHEM-ZINC05125479