MMsINC Database Search


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

MMsINC code: MMs03077525

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

OC(=O)c1cc(N=C(N)N)c(NC(=O)C)cc1

InChI:

InChI=1/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9861 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.91379	SlogP: 0.2481	Reactive groups: 0

Topological Properties
Globularity: 0.064001	Sterimol/B1: 2.8073	Sterimol/B2: 2.89947	Sterimol/B3: 3.24323
Sterimol/B4: 7.24525	Sterimol/L: 12.7141

Surface and Volume Properties
Accessible surface: 445.887	Positive charged surface: 289.336	Negative charged surface: 156.55	Volume: 208.375
Hydrophobic surface: 173.284	Hydrophilic surface: 272.603

Pharmacophoric Properties
Hydrogen bond donors: 5	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.