MMsINC Database Search


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MMsINC code: MMs02697094

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1ccccc1Nc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C16H18N4/c1-3-12(2)20-14-9-5-4-8-13(14)18-16(20)19-15-10-6-7-11-17-15/h4-12H,3H2,1-2H3,(H,17,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1187 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.82996	SlogP: 4.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0747901	Sterimol/B1: 2.05668	Sterimol/B2: 2.45823	Sterimol/B3: 4.77791
Sterimol/B4: 9.77919	Sterimol/L: 13.8604

Surface and Volume Properties
Accessible surface: 515.413	Positive charged surface: 330.791	Negative charged surface: 184.622	Volume: 274.125
Hydrophobic surface: 438.081	Hydrophilic surface: 77.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.