MMsINC Database Search


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MMsINC code: MMs02613729

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1ccncc1-c1cn(nc1)-c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4609 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -2.92205	SlogP: 3.4527	Reactive groups: 0

Topological Properties
Globularity: 0.0276556	Sterimol/B1: 2.37399	Sterimol/B2: 3.7428	Sterimol/B3: 4.87524
Sterimol/B4: 5.04722	Sterimol/L: 16.9283

Surface and Volume Properties
Accessible surface: 516.458	Positive charged surface: 351.514	Negative charged surface: 164.945	Volume: 271.125
Hydrophobic surface: 414.689	Hydrophilic surface: 101.769

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.