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MMsINC code: MMs01291475

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

OC(=O)c1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3788 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -4.06925	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0159259	Sterimol/B1: 2.097	Sterimol/B2: 2.40867	Sterimol/B3: 3.19009
Sterimol/B4: 5.15785	Sterimol/L: 17.4168

Surface and Volume Properties
Accessible surface: 498.086	Positive charged surface: 236.635	Negative charged surface: 261.451	Volume: 240.375
Hydrophobic surface: 302.571	Hydrophilic surface: 195.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01291476
ENAMINE-ZINC03154219