MMsINC Database Search


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

MMsINC code: MMs02131455

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C1NC(NN1c1ccccc1)(CCC(C)=C)C

InChI:

InChI=1/C14H19N3O/c1-11(2)9-10-14(3)15-13(18)17(16-14)12-7-5-4-6-8-12/h4-8,16H,1,9-10H2,2-3H3,(H,15,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9828 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -3.08872	SlogP: 2.7933	Reactive groups: 0

Topological Properties
Globularity: 0.0962322	Sterimol/B1: 2.3256	Sterimol/B2: 3.15468	Sterimol/B3: 4.41174
Sterimol/B4: 6.24437	Sterimol/L: 15.2276

Surface and Volume Properties
Accessible surface: 498.135	Positive charged surface: 300.271	Negative charged surface: 197.864	Volume: 255.5
Hydrophobic surface: 373.865	Hydrophilic surface: 124.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.