MMsINC Database Search


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MMsINC code: MMs00432541

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0058 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -4.25707	SlogP: 2.86112	Reactive groups: 0

Topological Properties
Globularity: 0.019784	Sterimol/B1: 2.26398	Sterimol/B2: 2.3938	Sterimol/B3: 3.09336
Sterimol/B4: 5.74355	Sterimol/L: 16.1953

Surface and Volume Properties
Accessible surface: 486.885	Positive charged surface: 238.816	Negative charged surface: 248.069	Volume: 242.625
Hydrophobic surface: 326.951	Hydrophilic surface: 159.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.