MMsINC Database Search


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MMsINC code: MMs00002748

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O=C1NC(=O)c2c3c1ccc(N)c3ccc2

InChI:

InChI=1/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6853 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -3.63948	SlogP: 1.3056	Reactive groups: 0

Topological Properties
Globularity: 3.03068e-07	Sterimol/B1: 2.09731	Sterimol/B2: 2.09901	Sterimol/B3: 2.53993
Sterimol/B4: 7.56423	Sterimol/L: 10.8019

Surface and Volume Properties
Accessible surface: 369.729	Positive charged surface: 197.569	Negative charged surface: 161.089	Volume: 189.875
Hydrophobic surface: 200.084	Hydrophilic surface: 169.645

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.