MMsINC Database Search


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MMsINC code: MMs00597112

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C1N(N=C(C)C1C(C(C#N)C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16N4O/c1-14-18(20(25)24(23-14)17-10-6-3-7-11-17)19(16(12-21)13-22)15-8-4-2-5-9-15/h2-11,16,18-19H,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2696 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.14685	SlogP: 3.47247	Reactive groups: 0

Topological Properties
Globularity: 0.357334	Sterimol/B1: 2.31337	Sterimol/B2: 5.24996	Sterimol/B3: 6.33956
Sterimol/B4: 7.69153	Sterimol/L: 13.962

Surface and Volume Properties
Accessible surface: 550.803	Positive charged surface: 284.839	Negative charged surface: 265.965	Volume: 319.25
Hydrophobic surface: 394.89	Hydrophilic surface: 155.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.