MMsINC Database Search


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

MMsINC code: MMs03290171

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C(NN(C)C)c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C14H18N4O/c1-11(12-7-5-4-6-8-12)18-10-15-9-13(18)14(19)16-17(2)3/h4-11H,1-3H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4307 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -2.05014	SlogP: 1.7943	Reactive groups: 0

Topological Properties
Globularity: 0.129841	Sterimol/B1: 2.31221	Sterimol/B2: 2.63021	Sterimol/B3: 5.54086
Sterimol/B4: 6.71024	Sterimol/L: 13.7887

Surface and Volume Properties
Accessible surface: 507.538	Positive charged surface: 368.054	Negative charged surface: 139.484	Volume: 261
Hydrophobic surface: 435.371	Hydrophilic surface: 72.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.