MMsINC Database Search


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MMsINC code: MMs03194745

Type: Neutral
Formula: C₁₉H₁₂N₂O₃

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H12N2O3/c22-21(23)16-10-11-17-18(12-16)24-19(20-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0176 kcal/mol

Physical Properties
Molecular Weight: 316.316 g/mol	logS: -7.91716	SlogP: 5.07	Reactive groups: 0

Topological Properties
Globularity: 1.88576e-07	Sterimol/B1: 2.09972	Sterimol/B2: 2.10009	Sterimol/B3: 3.92075
Sterimol/B4: 4.38587	Sterimol/L: 19.6909

Surface and Volume Properties
Accessible surface: 552.868	Positive charged surface: 236.408	Negative charged surface: 305.389	Volume: 290
Hydrophobic surface: 431.568	Hydrophilic surface: 121.3

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.