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MMsINC code: MMs00445738

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccccc1C1C(C#N)C(=NC(=C)C1C#N)C

InChI:

InChI=1/C15H12N4O2/c1-9-12(7-16)15(13(8-17)10(2)18-9)11-5-3-4-6-14(11)19(20)21/h3-6,12-13,15H,1H2,2H3/t12-,13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2768 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -3.4965	SlogP: 2.94617	Reactive groups: 1

Topological Properties
Globularity: 0.293446	Sterimol/B1: 2.36906	Sterimol/B2: 4.90461	Sterimol/B3: 5.18993
Sterimol/B4: 7.47275	Sterimol/L: 12.2768

Surface and Volume Properties
Accessible surface: 473.745	Positive charged surface: 206.581	Negative charged surface: 267.164	Volume: 257.875
Hydrophobic surface: 254.795	Hydrophilic surface: 218.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00445740
AURORAFEINCHEMIE-ZINC00085427