MMsINC Database Search


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MMsINC code: MMs02395624

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

OC1c2cc(N)c([N+](=O)[O-])cc2-c2c1cccc2

InChI:

InChI=1/C13H10N2O3/c14-11-5-10-9(6-12(11)15(17)18)7-3-1-2-4-8(7)13(10)16/h1-6,13,16H,14H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6165 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -4.21579	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0166907	Sterimol/B1: 2.63491	Sterimol/B2: 2.67574	Sterimol/B3: 3.00331
Sterimol/B4: 6.0618	Sterimol/L: 13.0898

Surface and Volume Properties
Accessible surface: 420.461	Positive charged surface: 205.791	Negative charged surface: 204.004	Volume: 213.375
Hydrophobic surface: 249.009	Hydrophilic surface: 171.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.