MMsINC Database Search


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MMsINC code: MMs02203541

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O=C(\C=C\c1ccc([N+](=O)[O-])cc1)c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C21H14N2O3/c24-21(12-7-14-5-9-16(10-6-14)23(25)26)15-8-11-20-18(13-15)17-3-1-2-4-19(17)22-20/h1-13,22H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.194 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -6.89032	SlogP: 5.1254	Reactive groups: 1

Topological Properties
Globularity: 1.69027e-07	Sterimol/B1: 2.09975	Sterimol/B2: 2.1007	Sterimol/B3: 2.72548
Sterimol/B4: 5.85486	Sterimol/L: 20.8134

Surface and Volume Properties
Accessible surface: 595.652	Positive charged surface: 245.253	Negative charged surface: 339.542	Volume: 318.625
Hydrophobic surface: 455.818	Hydrophilic surface: 139.834

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.