MMsINC Database Search


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MMsINC code: MMs01752692

Type: Neutral
Formula: C₁₂H₈N₂O₃

SMILES:

o1c(ccc1C#N)-c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H8N2O3/c1-8-2-4-10(11(6-8)14(15)16)12-5-3-9(7-13)17-12/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7085 kcal/mol

Physical Properties
Molecular Weight: 228.207 g/mol	logS: -5.14671	SlogP: 3.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0425943	Sterimol/B1: 2.9987	Sterimol/B2: 3.10398	Sterimol/B3: 3.81592
Sterimol/B4: 5.07696	Sterimol/L: 13.8968

Surface and Volume Properties
Accessible surface: 424.08	Positive charged surface: 200.089	Negative charged surface: 223.991	Volume: 203.625
Hydrophobic surface: 270.664	Hydrophilic surface: 153.416

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.