MMsINC Database Search


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

MMsINC code: MMs02360733

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NC(=O)NC(NCCc2ccccc2)=C1

InChI:

InChI=1/C12H13N3O2/c16-11-8-10(14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3307 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.36412	SlogP: 0.49947	Reactive groups: 0

Topological Properties
Globularity: 0.0742783	Sterimol/B1: 3.61707	Sterimol/B2: 3.62	Sterimol/B3: 3.82688
Sterimol/B4: 4.42532	Sterimol/L: 14.9435

Surface and Volume Properties
Accessible surface: 456.82	Positive charged surface: 264.667	Negative charged surface: 192.153	Volume: 217.875
Hydrophobic surface: 276.016	Hydrophilic surface: 180.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.