MMsINC Database Search


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

MMsINC code: MMs00482450

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N)C(N)C

InChI:

InChI=1/C12H17N3O2/c1-8(13)12(17)15-10(11(14)16)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H2,14,16)(H,15,17)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9394 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.88961	SlogP: -0.45363	Reactive groups: 0

Topological Properties
Globularity: 0.147686	Sterimol/B1: 2.74952	Sterimol/B2: 3.90888	Sterimol/B3: 4.10897
Sterimol/B4: 6.75721	Sterimol/L: 11.9057

Surface and Volume Properties
Accessible surface: 460.796	Positive charged surface: 292.365	Negative charged surface: 168.431	Volume: 234
Hydrophobic surface: 263.157	Hydrophilic surface: 197.639

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00482451
BACHEM-ZINC01607158