MMsINC Database Search


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MMsINC code: MMs02956039

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(C(=O)C(C)=C)Cn1c2c(cc([N+](=O)[O-])cc2)c2c1cccc2

InChI:

InChI=1/C17H14N2O4/c1-11(2)17(20)23-10-18-15-6-4-3-5-13(15)14-9-12(19(21)22)7-8-16(14)18/h3-9H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1859 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.83255	SlogP: 4.0459	Reactive groups: 0

Topological Properties
Globularity: 0.10589	Sterimol/B1: 2.03597	Sterimol/B2: 5.36522	Sterimol/B3: 5.40841
Sterimol/B4: 7.05226	Sterimol/L: 15.2044

Surface and Volume Properties
Accessible surface: 551.591	Positive charged surface: 246.933	Negative charged surface: 293.462	Volume: 286.25
Hydrophobic surface: 392.259	Hydrophilic surface: 159.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.