MMsINC Database Search


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

MMsINC code: MMs01189483

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

o1c2cccnc2nc1-c1c(cccc1N)C

InChI:

InChI=1/C13H11N3O/c1-8-4-2-5-9(14)11(8)13-16-12-10(17-13)6-3-7-15-12/h2-7H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2232 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -5.34683	SlogP: 2.78042	Reactive groups: 0

Topological Properties
Globularity: 0.0362515	Sterimol/B1: 2.21008	Sterimol/B2: 2.53894	Sterimol/B3: 3.29483
Sterimol/B4: 7.03583	Sterimol/L: 13.7278

Surface and Volume Properties
Accessible surface: 433.106	Positive charged surface: 270.681	Negative charged surface: 162.425	Volume: 214.25
Hydrophobic surface: 335.507	Hydrophilic surface: 97.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.