MMsINC Database Search


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MMsINC code: MMs00371450

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(=O)c1ccccc1Nc1ncccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-8H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8545 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.02772	SlogP: 2.5234	Reactive groups: 0

Topological Properties
Globularity: 0.168832	Sterimol/B1: 3.46792	Sterimol/B2: 3.59737	Sterimol/B3: 4.22161
Sterimol/B4: 5.74973	Sterimol/L: 12.0445

Surface and Volume Properties
Accessible surface: 406.854	Positive charged surface: 251.742	Negative charged surface: 155.112	Volume: 200.875
Hydrophobic surface: 291.555	Hydrophilic surface: 115.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00371451
ASINEX-ZINC04798101