MMsINC Database Search


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MMsINC code: MMs00592585

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3195 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.95935	SlogP: 2.7595	Reactive groups: 0

Topological Properties
Globularity: 0.104311	Sterimol/B1: 3.34158	Sterimol/B2: 3.38784	Sterimol/B3: 3.95427
Sterimol/B4: 6.00103	Sterimol/L: 11.8115

Surface and Volume Properties
Accessible surface: 417.68	Positive charged surface: 232.101	Negative charged surface: 185.579	Volume: 213
Hydrophobic surface: 316.569	Hydrophilic surface: 101.111

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.