MMsINC Database Search


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

MMsINC code: MMs02117581

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O=C(Nc1cc2[nH]ncc2cc1)CN(C)C

InChI:

InChI=1/C11H14N4O/c1-15(2)7-11(16)13-9-4-3-8-6-12-14-10(8)5-9/h3-6H,7H2,1-2H3,(H,12,14)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4623 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -1.76758	SlogP: 1.063	Reactive groups: 0

Topological Properties
Globularity: 0.0537751	Sterimol/B1: 2.1429	Sterimol/B2: 3.16883	Sterimol/B3: 4.24113
Sterimol/B4: 4.54387	Sterimol/L: 14.6857

Surface and Volume Properties
Accessible surface: 438.962	Positive charged surface: 335.705	Negative charged surface: 98.084	Volume: 212.125
Hydrophobic surface: 338.136	Hydrophilic surface: 100.826

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.