MMsINC Database Search


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

MMsINC code: MMs02256569

Type: Neutral
Formula: C₁₂H₁₈N₄O

SMILES:

O=C(N)c1ccc(N=NN(CC(C)C)C)cc1

InChI:

InChI=1/C12H18N4O/c1-9(2)8-16(3)15-14-11-6-4-10(5-7-11)12(13)17/h4-7,9H,8H2,1-3H3,(H2,13,17)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4276 kcal/mol

Physical Properties
Molecular Weight: 234.303 g/mol	logS: -2.20956	SlogP: 2.372	Reactive groups: 0

Topological Properties
Globularity: 0.0395131	Sterimol/B1: 2.2958	Sterimol/B2: 2.94406	Sterimol/B3: 3.50892
Sterimol/B4: 5.89686	Sterimol/L: 15.3367

Surface and Volume Properties
Accessible surface: 487.196	Positive charged surface: 335.607	Negative charged surface: 151.589	Volume: 241
Hydrophobic surface: 346.723	Hydrophilic surface: 140.473

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