MMsINC Database Search


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MMsINC code: MMs01897151

Type: Neutral
Formula: C₁₆H₁₀N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)/C(=C/c1cccnc1)/C#N

InChI:

InChI=1/C16H10N4O/c17-9-12(8-11-4-3-7-18-10-11)15-19-14-6-2-1-5-13(14)16(21)20-15/h1-8,10H,(H,19,20,21)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6792 kcal/mol

Physical Properties
Molecular Weight: 274.283 g/mol	logS: -3.59399	SlogP: 2.46218	Reactive groups: 0

Topological Properties
Globularity: 0.229856	Sterimol/B1: 3.79467	Sterimol/B2: 4.28139	Sterimol/B3: 4.80375
Sterimol/B4: 6.94782	Sterimol/L: 11.9499

Surface and Volume Properties
Accessible surface: 483.079	Positive charged surface: 276.036	Negative charged surface: 207.042	Volume: 255.875
Hydrophobic surface: 321.082	Hydrophilic surface: 161.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.