MMsINC Database Search


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MMsINC code: MMs01582523

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C)c1cc(ccc1)/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C16H16N4O/c1-11(12-6-5-7-13(10-12)21-2)19-20-16-17-14-8-3-4-9-15(14)18-16/h3-10H,1-2H3,(H2,17,18,20)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7918 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.38489	SlogP: 3.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0047723	Sterimol/B1: 1.969	Sterimol/B2: 2.37636	Sterimol/B3: 2.51201
Sterimol/B4: 8.74608	Sterimol/L: 16.4069

Surface and Volume Properties
Accessible surface: 545.17	Positive charged surface: 345.798	Negative charged surface: 199.372	Volume: 276.125
Hydrophobic surface: 449.041	Hydrophilic surface: 96.129

Pharmacophoric Properties
Hydrogen bond donors: 3	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.