MMsINC Database Search


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MMsINC code: MMs03038379

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2[nH]c1-c1ccc(cc1)C

InChI:

InChI=1/C16H12N2O3/c1-10-2-4-11(5-3-10)16-14(9-19)13-8-12(18(20)21)6-7-15(13)17-16/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1561 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -5.34022	SlogP: 3.86402	Reactive groups: 1

Topological Properties
Globularity: 0.0228853	Sterimol/B1: 2.74567	Sterimol/B2: 2.78686	Sterimol/B3: 4.36733
Sterimol/B4: 4.77851	Sterimol/L: 16.4752

Surface and Volume Properties
Accessible surface: 493.463	Positive charged surface: 228.944	Negative charged surface: 258.622	Volume: 257.25
Hydrophobic surface: 336.97	Hydrophilic surface: 156.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.