MMsINC Database Search


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MMsINC code: MMs02819643

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O=C1NNC(=O)c2c1cc1c(c2)cccc1

InChI:

InChI=1/C12H8N2O2/c15-11-9-5-7-3-1-2-4-8(7)6-10(9)12(16)14-13-11/h1-6H,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6177 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -3.81578	SlogP: 1.228	Reactive groups: 0

Topological Properties
Globularity: 1.66361e-07	Sterimol/B1: 2.09763	Sterimol/B2: 2.09771	Sterimol/B3: 3.69026
Sterimol/B4: 5.08335	Sterimol/L: 11.8208

Surface and Volume Properties
Accessible surface: 386.787	Positive charged surface: 199.17	Negative charged surface: 176.546	Volume: 189.375
Hydrophobic surface: 231.737	Hydrophilic surface: 155.05

Pharmacophoric Properties
Hydrogen bond donors: 2	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.