MMsINC Database Search


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MMsINC code: MMs02337380

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

Oc1cc(ccc1)\C=N\N=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H14N2O/c23-15-7-5-6-14(12-15)13-21-22-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-13,23H/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.235 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -5.97853	SlogP: 4.2441	Reactive groups: 0

Topological Properties
Globularity: 0.00113406	Sterimol/B1: 2.11275	Sterimol/B2: 2.21046	Sterimol/B3: 3.56439
Sterimol/B4: 7.64615	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 554.194	Positive charged surface: 298.768	Negative charged surface: 243.901	Volume: 296.5
Hydrophobic surface: 460.842	Hydrophilic surface: 93.352

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.