MMsINC Database Search


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

MMsINC code: MMs00104049

Type: Neutral
Formula: C₁₂H₁₇N₅

SMILES:

N1C(N=C(N=C1Nc1cc(ccc1)C)N)(C)C

InChI:

InChI=1/C12H17N5/c1-8-5-4-6-9(7-8)14-11-15-10(13)16-12(2,3)17-11/h4-7H,1-3H3,(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.5682 kcal/mol

Physical Properties
Molecular Weight: 231.303 g/mol	logS: -3.28539	SlogP: 1.41692	Reactive groups: 0

Topological Properties
Globularity: 0.105549	Sterimol/B1: 2.64086	Sterimol/B2: 2.84662	Sterimol/B3: 4.3228
Sterimol/B4: 6.45465	Sterimol/L: 13.3863

Surface and Volume Properties
Accessible surface: 464.882	Positive charged surface: 318.819	Negative charged surface: 146.062	Volume: 236.25
Hydrophobic surface: 301.098	Hydrophilic surface: 163.784

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.