MMsINC Database Search


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MMsINC code: MMs00519222

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1cccnc1

InChI:

InChI=1/C12H10N2O3/c15-14(16)11-5-3-10(4-6-11)9-17-12-2-1-7-13-8-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1911 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.73525	SlogP: 2.8352	Reactive groups: 0

Topological Properties
Globularity: 0.0744683	Sterimol/B1: 2.68479	Sterimol/B2: 3.59564	Sterimol/B3: 3.65185
Sterimol/B4: 4.53469	Sterimol/L: 15.3702

Surface and Volume Properties
Accessible surface: 446.492	Positive charged surface: 239.982	Negative charged surface: 206.51	Volume: 208.875
Hydrophobic surface: 339.241	Hydrophilic surface: 107.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.