MMsINC Database Search


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MMsINC code: MMs02196594

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

Oc1c2nc(ccc2ccc1)C(=O)N

InChI:

InChI=1/C10H8N2O2/c11-10(14)7-5-4-6-2-1-3-8(13)9(6)12-7/h1-5,13H,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.468 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.01651	SlogP: 1.0393	Reactive groups: 0

Topological Properties
Globularity: 0.00436425	Sterimol/B1: 2.15486	Sterimol/B2: 2.19699	Sterimol/B3: 4.39184
Sterimol/B4: 4.64393	Sterimol/L: 11.5846

Surface and Volume Properties
Accessible surface: 369.575	Positive charged surface: 213.552	Negative charged surface: 150.487	Volume: 171.5
Hydrophobic surface: 197.079	Hydrophilic surface: 172.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.