MMsINC Database Search


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MMsINC code: MMs00075117

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H12N2O3/c20-17(13-8-10-14(11-9-13)19(21)22)18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.037 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -6.02298	SlogP: 4.0003	Reactive groups: 0

Topological Properties
Globularity: 0.0145785	Sterimol/B1: 2.23015	Sterimol/B2: 2.9364	Sterimol/B3: 2.98452
Sterimol/B4: 7.03355	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 502.337	Positive charged surface: 218.992	Negative charged surface: 272.987	Volume: 267.125
Hydrophobic surface: 388.122	Hydrophilic surface: 114.215

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.