MMsINC Database Search


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MMsINC code: MMs02176085

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

Oc1nc(cc2c1cncc2)-c1ccccc1

InChI:

InChI=1/C14H10N2O/c17-14-12-9-15-7-6-11(12)8-13(16-14)10-4-2-1-3-5-10/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4506 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.09097	SlogP: 3.0024	Reactive groups: 0

Topological Properties
Globularity: 0.00229717	Sterimol/B1: 2.1344	Sterimol/B2: 2.21702	Sterimol/B3: 3.99807
Sterimol/B4: 5.02935	Sterimol/L: 13.5454

Surface and Volume Properties
Accessible surface: 429.698	Positive charged surface: 250.839	Negative charged surface: 162.252	Volume: 214.125
Hydrophobic surface: 341.736	Hydrophilic surface: 87.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.