MMsINC Database Search


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

MMsINC code: MMs02887962

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C(N(C)C)N1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C12H14N4O/c1-14(2)12(17)16-8-7-15-10-6-4-3-5-9(10)13-11(15)16/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0182 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.2805	SlogP: 1.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0196007	Sterimol/B1: 2.42343	Sterimol/B2: 2.70922	Sterimol/B3: 2.8432
Sterimol/B4: 5.54317	Sterimol/L: 14.0139

Surface and Volume Properties
Accessible surface: 437.769	Positive charged surface: 321.174	Negative charged surface: 116.595	Volume: 221.375
Hydrophobic surface: 367.927	Hydrophilic surface: 69.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.