MMsINC Database Search


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

MMsINC code: MMs00406644

Type: Neutral
Formula: C₁₆H₂₁N₅O₃

SMILES:

O=C1N(CC(=O)C)C(=O)N(c2nc3n(c12)C(C)=C(N3C(C)C)C)C

InChI:

InChI=1/C16H21N5O3/c1-8(2)20-10(4)11(5)21-12-13(17-15(20)21)18(6)16(24)19(14(12)23)7-9(3)22/h8H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4646 kcal/mol

Physical Properties
Molecular Weight: 331.376 g/mol	logS: -3.01109	SlogP: 1.9209	Reactive groups: 1

Topological Properties
Globularity: 0.0619163	Sterimol/B1: 2.22727	Sterimol/B2: 3.05267	Sterimol/B3: 4.16699
Sterimol/B4: 8.7721	Sterimol/L: 15.1749

Surface and Volume Properties
Accessible surface: 567.775	Positive charged surface: 384.459	Negative charged surface: 183.316	Volume: 312
Hydrophobic surface: 418.779	Hydrophilic surface: 148.996

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