MMsINC Database Search


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

MMsINC code: MMs02440800

Type: Neutral
Formula: C₁₂H₁₃N₅O₂

SMILES:

O=C1NC(=NC(C)=C1NC(=O)c1ccccc1N)N

InChI:

InChI=1/C12H13N5O2/c1-6-9(11(19)17-12(14)15-6)16-10(18)7-4-2-3-5-8(7)13/h2-5H,13H2,1H3,(H,16,18)(H3,14,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3404 kcal/mol

Physical Properties
Molecular Weight: 259.269 g/mol	logS: -2.64687	SlogP: -0.3254	Reactive groups: 0

Topological Properties
Globularity: 0.0467375	Sterimol/B1: 2.26628	Sterimol/B2: 2.36047	Sterimol/B3: 4.04517
Sterimol/B4: 6.57175	Sterimol/L: 14.8845

Surface and Volume Properties
Accessible surface: 466.993	Positive charged surface: 303.496	Negative charged surface: 163.497	Volume: 232.5
Hydrophobic surface: 235.981	Hydrophilic surface: 231.012

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.