MMsINC Database Search


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

MMsINC code: MMs02880485

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(Nc1cccc(C)c1C)NN(C)C

InChI:

InChI=1/C11H17N3O/c1-8-6-5-7-10(9(8)2)12-11(15)13-14(3)4/h5-7H,1-4H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6117 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -1.83545	SlogP: 1.90154	Reactive groups: 0

Topological Properties
Globularity: 0.0654339	Sterimol/B1: 2.72866	Sterimol/B2: 3.26544	Sterimol/B3: 3.42139
Sterimol/B4: 5.96234	Sterimol/L: 12.8616

Surface and Volume Properties
Accessible surface: 444.045	Positive charged surface: 320.771	Negative charged surface: 123.275	Volume: 215.875
Hydrophobic surface: 389.687	Hydrophilic surface: 54.358

Pharmacophoric Properties
Hydrogen bond donors: 2	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.