MMsINC Database Search


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MMsINC code: MMs02613772

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1cnccc1-c1cn(nc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H16N4/c1-12(2)13-3-5-15(6-4-13)20-10-14(9-19-20)16-7-8-17-11-18-16/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6867 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -4.34119	SlogP: 3.4527	Reactive groups: 0

Topological Properties
Globularity: 0.027672	Sterimol/B1: 2.37409	Sterimol/B2: 4.05351	Sterimol/B3: 4.87514
Sterimol/B4: 4.9301	Sterimol/L: 16.881

Surface and Volume Properties
Accessible surface: 515.662	Positive charged surface: 335.995	Negative charged surface: 179.667	Volume: 269.875
Hydrophobic surface: 381.291	Hydrophilic surface: 134.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.