MMsINC Database Search


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MMsINC code: MMs02349086

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=O)n2c1ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4667 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -2.35473	SlogP: 1.7423	Reactive groups: 0

Topological Properties
Globularity: 2.05886e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10022	Sterimol/B3: 3.13542
Sterimol/B4: 5.74058	Sterimol/L: 12.4123

Surface and Volume Properties
Accessible surface: 382.863	Positive charged surface: 187.772	Negative charged surface: 195.091	Volume: 192.375
Hydrophobic surface: 261.243	Hydrophilic surface: 121.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.