MMsINC Database Search


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MMsINC code: MMs00119496

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

OCc1[nH]c2c(n1)cc(cc2)-c1cc2nc([nH]c2cc1)CO

InChI:

InChI=1/C16H14N4O2/c21-7-15-17-11-3-1-9(5-13(11)19-15)10-2-4-12-14(6-10)20-16(8-22)18-12/h1-6,21-22H,7-8H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.364 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.85634	SlogP: 2.6236	Reactive groups: 0

Topological Properties
Globularity: 0.00393863	Sterimol/B1: 2.37181	Sterimol/B2: 2.37922	Sterimol/B3: 2.88281
Sterimol/B4: 5.94673	Sterimol/L: 19.4899

Surface and Volume Properties
Accessible surface: 534.551	Positive charged surface: 342.795	Negative charged surface: 180.685	Volume: 268.125
Hydrophobic surface: 321.607	Hydrophilic surface: 212.944

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