MMsINC Database Search


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

MMsINC code: MMs00325035

Type: Neutral
Formula: C₁₇H₂₃N₅O₃

SMILES:

O=C1N(C(C(=O)C)C)C(=O)N(c2nc3n(c12)C(C)=C(N3CCC)C)C

InChI:

InChI=1/C17H23N5O3/c1-7-8-20-9(2)10(3)21-13-14(18-16(20)21)19(6)17(25)22(15(13)24)11(4)12(5)23/h11H,7-8H2,1-6H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9088 kcal/mol

Physical Properties
Molecular Weight: 345.403 g/mol	logS: -3.21286	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.0525199	Sterimol/B1: 3.61731	Sterimol/B2: 3.63455	Sterimol/B3: 3.64801
Sterimol/B4: 7.262	Sterimol/L: 16.7442

Surface and Volume Properties
Accessible surface: 593.822	Positive charged surface: 413.016	Negative charged surface: 180.806	Volume: 328.375
Hydrophobic surface: 446.698	Hydrophilic surface: 147.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.