MMsINC Database Search


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MMsINC code: MMs02217274

Type: Ionized
Formula: C₁₄H₉N₂O₄-

SMILES:

O=C([O-])c1ccc(\N=C\c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C14H10N2O4/c17-14(18)11-4-6-12(7-5-11)15-9-10-2-1-3-13(8-10)16(19)20/h1-9H,(H,17,18)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2743 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -4.3297	SlogP: 1.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0610494	Sterimol/B1: 2.49509	Sterimol/B2: 3.63584	Sterimol/B3: 3.64192
Sterimol/B4: 6.48729	Sterimol/L: 16.3388

Surface and Volume Properties
Accessible surface: 481.671	Positive charged surface: 200.503	Negative charged surface: 281.168	Volume: 238.875
Hydrophobic surface: 296.888	Hydrophilic surface: 184.783

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

search links for this molecule:

Parent related molecule:

MMs02217273
NCID-ZINC00498793