MMsINC Database Search


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

MMsINC code: MMs03699396

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)N(C)C)C

InChI:

InChI=1/C16H19N5O/c1-5-21-14-11(7-6-10-17-14)16(22)20(4)12-8-9-13(19(2)3)18-15(12)21/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.169 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.02677	SlogP: 2.2906	Reactive groups: 0

Topological Properties
Globularity: 0.260565	Sterimol/B1: 2.49048	Sterimol/B2: 4.66857	Sterimol/B3: 5.80836
Sterimol/B4: 7.21214	Sterimol/L: 13.4116

Surface and Volume Properties
Accessible surface: 522.649	Positive charged surface: 409.668	Negative charged surface: 112.981	Volume: 290.375
Hydrophobic surface: 444.696	Hydrophilic surface: 77.953

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.