MMsINC Database Search


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MMsINC code: MMs01631329

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1N(Cc1ccccc1)C

InChI:

InChI=1/C15H14N2O4/c1-16(10-11-5-3-2-4-6-11)14-8-7-12(17(20)21)9-13(14)15(18)19/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.837 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.83982	SlogP: 3.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0746222	Sterimol/B1: 2.34696	Sterimol/B2: 3.00298	Sterimol/B3: 4.72549
Sterimol/B4: 6.40698	Sterimol/L: 15.4874

Surface and Volume Properties
Accessible surface: 490.741	Positive charged surface: 268.259	Negative charged surface: 222.482	Volume: 261.125
Hydrophobic surface: 326.319	Hydrophilic surface: 164.422

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.