MMsINC Database Search


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MMsINC code: MMs02211349

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3372 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -4.1145	SlogP: 2.5453	Reactive groups: 0

Topological Properties
Globularity: 0.140448	Sterimol/B1: 2.44371	Sterimol/B2: 3.03995	Sterimol/B3: 5.43701
Sterimol/B4: 6.84216	Sterimol/L: 14.1154

Surface and Volume Properties
Accessible surface: 474.966	Positive charged surface: 228.551	Negative charged surface: 246.415	Volume: 241.5
Hydrophobic surface: 302.084	Hydrophilic surface: 172.882

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02211350
NANOSIN-ZINC04747919