MMsINC Database Search


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

MMsINC code: MMs00103308

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)NCC)C

InChI:

InChI=1/C12H17N5O2/c1-5-13-11-14-9-8(17(11)6-7(2)3)10(18)15-12(19)16(9)4/h2,5-6H2,1,3-4H3,(H,13,14)(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.8987 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.03291	SlogP: 1.457	Reactive groups: 0

Topological Properties
Globularity: 0.0900113	Sterimol/B1: 2.49937	Sterimol/B2: 2.9958	Sterimol/B3: 3.61459
Sterimol/B4: 8.10951	Sterimol/L: 12.5905

Surface and Volume Properties
Accessible surface: 481.748	Positive charged surface: 349.78	Negative charged surface: 131.968	Volume: 249.5
Hydrophobic surface: 274.882	Hydrophilic surface: 206.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.