MMsINC Database Search


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

MMsINC code: MMs02301223

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O=C(NC(NC(=O)N)=N)c1ccccc1

InChI:

InChI=1/C9H10N4O2/c10-8(13-9(11)15)12-7(14)6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.83759 kcal/mol

Physical Properties
Molecular Weight: 206.205 g/mol	logS: -2.29482	SlogP: 0.01947	Reactive groups: 0

Topological Properties
Globularity: 0.00263728	Sterimol/B1: 2.10859	Sterimol/B2: 2.3832	Sterimol/B3: 3.27396
Sterimol/B4: 4.86038	Sterimol/L: 13.8403

Surface and Volume Properties
Accessible surface: 402.098	Positive charged surface: 239.112	Negative charged surface: 162.987	Volume: 183.625
Hydrophobic surface: 188.596	Hydrophilic surface: 213.502

Pharmacophoric Properties
Hydrogen bond donors: 4	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.