MMsINC Database Search


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

MMsINC code: MMs00854318

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(CC)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C15H13N3O/c1-2-19-15-12-5-3-4-6-13(12)17-14(18-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6168 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.25079	SlogP: 3.0905	Reactive groups: 0

Topological Properties
Globularity: 0.011534	Sterimol/B1: 2.3751	Sterimol/B2: 2.37522	Sterimol/B3: 2.46429
Sterimol/B4: 9.85788	Sterimol/L: 13.0879

Surface and Volume Properties
Accessible surface: 486.931	Positive charged surface: 322.743	Negative charged surface: 153.117	Volume: 250.25
Hydrophobic surface: 413.423	Hydrophilic surface: 73.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.