MMsINC Database Search


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

MMsINC code: MMs00592253

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C1NC(=NN=C1C)NC(C)c1ccccc1

InChI:

InChI=1/C12H14N4O/c1-8(10-6-4-3-5-7-10)13-12-14-11(17)9(2)15-16-12/h3-8H,1-2H3,(H2,13,14,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4865 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.87576	SlogP: 1.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0797618	Sterimol/B1: 2.73325	Sterimol/B2: 3.14786	Sterimol/B3: 4.29822
Sterimol/B4: 4.48892	Sterimol/L: 14.7232

Surface and Volume Properties
Accessible surface: 455.571	Positive charged surface: 269.184	Negative charged surface: 186.387	Volume: 225
Hydrophobic surface: 310.385	Hydrophilic surface: 145.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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.