MMsINC Database Search


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MMsINC code: MMs02699063

Type: Neutral
Formula: C₁₆H₁₀N₂O

SMILES:

O=C1c2c3c(-c4c1cccc4)ccnc3ccc2N

InChI:

InChI=1/C16H10N2O/c17-12-5-6-13-14-10(7-8-18-13)9-3-1-2-4-11(9)16(19)15(12)14/h1-8H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6821 kcal/mol

Physical Properties
Molecular Weight: 246.269 g/mol	logS: -4.54799	SlogP: 3.0284	Reactive groups: 0

Topological Properties
Globularity: 0.000953256	Sterimol/B1: 2.097	Sterimol/B2: 2.11547	Sterimol/B3: 4.7072
Sterimol/B4: 5.82347	Sterimol/L: 12.4049

Surface and Volume Properties
Accessible surface: 428.273	Positive charged surface: 249.286	Negative charged surface: 162.38	Volume: 230.875
Hydrophobic surface: 328.231	Hydrophilic surface: 100.042

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.