MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03410918

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1N(c2cccnc2N(c2nc(ccc12)C)CC)C

InChI:

InChI=1/C15H16N4O/c1-4-19-13-11(8-7-10(2)17-13)15(20)18(3)12-6-5-9-16-14(12)19/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.569 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -2.10149	SlogP: 2.53302	Reactive groups: 0

Topological Properties
Globularity: 0.323852	Sterimol/B1: 2.38917	Sterimol/B2: 3.67686	Sterimol/B3: 5.65679
Sterimol/B4: 7.03156	Sterimol/L: 12.3028

Surface and Volume Properties
Accessible surface: 480.684	Positive charged surface: 336.83	Negative charged surface: 143.854	Volume: 261.875
Hydrophobic surface: 407.422	Hydrophilic surface: 73.262

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.