MMsINC Database Search


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MMsINC code: MMs00400807

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(ccc1)C

InChI:

InChI=1/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8877 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -4.23875	SlogP: 3.34502	Reactive groups: 0

Topological Properties
Globularity: 0.114814	Sterimol/B1: 3.09256	Sterimol/B2: 3.7973	Sterimol/B3: 4.64166
Sterimol/B4: 5.58729	Sterimol/L: 14.6978

Surface and Volume Properties
Accessible surface: 479.146	Positive charged surface: 245.711	Negative charged surface: 233.434	Volume: 242.625
Hydrophobic surface: 302.897	Hydrophilic surface: 176.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00400808
ASINEX-ZINC04905300