MMsINC Database Search


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MMsINC code: MMs02177869

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

Oc1c2c([nH]c1-c1ccccc1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H10N2O3/c17-14-11-7-6-10(16(18)19)8-12(11)15-13(14)9-4-2-1-3-5-9/h1-8,15,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7541 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -4.49824	SlogP: 3.4487	Reactive groups: 0

Topological Properties
Globularity: 0.0247834	Sterimol/B1: 2.67211	Sterimol/B2: 2.73339	Sterimol/B3: 3.61405
Sterimol/B4: 4.60754	Sterimol/L: 15.5233

Surface and Volume Properties
Accessible surface: 460.708	Positive charged surface: 206.202	Negative charged surface: 248.257	Volume: 228.25
Hydrophobic surface: 318.574	Hydrophilic surface: 142.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.