MMsINC Database Search


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MMsINC code: MMs00061328

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

OC(C(O)c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2455 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.2243	SlogP: 2.3972	Reactive groups: 0

Topological Properties
Globularity: 0.0442782	Sterimol/B1: 3.01429	Sterimol/B2: 3.28466	Sterimol/B3: 3.67244
Sterimol/B4: 4.30381	Sterimol/L: 17.6167

Surface and Volume Properties
Accessible surface: 529.573	Positive charged surface: 310.581	Negative charged surface: 218.991	Volume: 269.125
Hydrophobic surface: 380.535	Hydrophilic surface: 149.038

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.