MMsINC Database Search


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

MMsINC code: MMs02130160

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O=C(Nc1nc(nc(n1)NC(=O)CC)-c1ccccc1C)CC

InChI:

InChI=1/C16H19N5O2/c1-4-12(22)17-15-19-14(11-9-7-6-8-10(11)3)20-16(21-15)18-13(23)5-2/h6-9H,4-5H2,1-3H3,(H2,17,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.42644 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -5.6357	SlogP: 2.54402	Reactive groups: 0

Topological Properties
Globularity: 0.0529734	Sterimol/B1: 2.4581	Sterimol/B2: 2.94135	Sterimol/B3: 4.04867
Sterimol/B4: 9.23605	Sterimol/L: 15.3776

Surface and Volume Properties
Accessible surface: 588.459	Positive charged surface: 405.968	Negative charged surface: 178.268	Volume: 302.25
Hydrophobic surface: 425.439	Hydrophilic surface: 163.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.