MMsINC Database Search


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MMsINC code: MMs00588269

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O=C(N(C)c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H12N2O3/c1-15(12-7-3-2-4-8-12)14(17)11-6-5-9-13(10-11)16(18)19/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.99 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -4.03911	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0220757	Sterimol/B1: 2.24517	Sterimol/B2: 2.27036	Sterimol/B3: 3.04894
Sterimol/B4: 6.31139	Sterimol/L: 15.3006

Surface and Volume Properties
Accessible surface: 451.769	Positive charged surface: 219.3	Negative charged surface: 232.469	Volume: 233.875
Hydrophobic surface: 344.191	Hydrophilic surface: 107.578

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.