MMsINC Database Search


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MMsINC code: MMs03382724

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H14N2O3/c22-19-11-10-16(21(23)24)12-15(19)13-20-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,22H/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.991 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -6.16428	SlogP: 4.718	Reactive groups: 0

Topological Properties
Globularity: 0.070695	Sterimol/B1: 2.55588	Sterimol/B2: 2.77688	Sterimol/B3: 4.00202
Sterimol/B4: 9.52364	Sterimol/L: 14.776

Surface and Volume Properties
Accessible surface: 545.938	Positive charged surface: 267.713	Negative charged surface: 274.501	Volume: 298.125
Hydrophobic surface: 435.347	Hydrophilic surface: 110.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.