MMsINC Database Search


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MMsINC code: MMs00521029

Type: Neutral
Formula: C₁₁H₈N₂O₃

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cccnc1

InChI:

InChI=1/C11H8N2O3/c14-13(15)9-3-5-10(6-4-9)16-11-2-1-7-12-8-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1243 kcal/mol

Physical Properties
Molecular Weight: 216.196 g/mol	logS: -2.69968	SlogP: 2.7821	Reactive groups: 0

Topological Properties
Globularity: 0.103191	Sterimol/B1: 2.28842	Sterimol/B2: 2.41733	Sterimol/B3: 4.3142
Sterimol/B4: 5.01351	Sterimol/L: 13.2063

Surface and Volume Properties
Accessible surface: 407.189	Positive charged surface: 217.646	Negative charged surface: 189.543	Volume: 192.125
Hydrophobic surface: 309.004	Hydrophilic surface: 98.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.