MMsINC Database Search


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MMsINC code: MMs02277669

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)CNc1nc2cc(N)ccc2nc1

InChI:

InChI=1/C16H16N4O/c1-21-13-5-2-11(3-6-13)9-19-16-10-18-14-7-4-12(17)8-15(14)20-16/h2-8,10H,9,17H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3807 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.33096	SlogP: 3.0991	Reactive groups: 0

Topological Properties
Globularity: 0.038279	Sterimol/B1: 2.87195	Sterimol/B2: 3.10644	Sterimol/B3: 4.5796
Sterimol/B4: 5.20999	Sterimol/L: 18.3477

Surface and Volume Properties
Accessible surface: 539.321	Positive charged surface: 377.235	Negative charged surface: 162.086	Volume: 271.75
Hydrophobic surface: 390.873	Hydrophilic surface: 148.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.