MMsINC Database Search


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MMsINC code: MMs03917594

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N/c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.989 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -3.7073	SlogP: 2.7492	Reactive groups: 0

Topological Properties
Globularity: 0.175188	Sterimol/B1: 2.99438	Sterimol/B2: 3.41723	Sterimol/B3: 4.50082
Sterimol/B4: 6.51712	Sterimol/L: 12.6358

Surface and Volume Properties
Accessible surface: 454.787	Positive charged surface: 235.888	Negative charged surface: 218.899	Volume: 240.375
Hydrophobic surface: 217.955	Hydrophilic surface: 236.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03917595
SIAL-ZINC04530565