MMsINC Database Search


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MMsINC code: MMs03195616

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(CC)c1ccc(cc1O)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O2/c1-2-22-15-8-7-11(9-14(15)21)10-17-20-16-18-12-5-3-4-6-13(12)19-16/h3-10,21H,2H2,1H3,(H2,18,19,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7744 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.04399	SlogP: 3.1132	Reactive groups: 0

Topological Properties
Globularity: 0.00422393	Sterimol/B1: 2.38286	Sterimol/B2: 2.38403	Sterimol/B3: 2.72671
Sterimol/B4: 6.88354	Sterimol/L: 18.6496

Surface and Volume Properties
Accessible surface: 574.786	Positive charged surface: 378.82	Negative charged surface: 195.966	Volume: 283.25
Hydrophobic surface: 389.872	Hydrophilic surface: 184.914

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.