MMsINC Database Search


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

MMsINC code: MMs02671531

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Nc1ccncc1

InChI:

InChI=1/C16H13N3O/c20-16(18-13-8-10-17-11-9-13)19-15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1451 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.87179	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0384328	Sterimol/B1: 2.86171	Sterimol/B2: 3.38943	Sterimol/B3: 3.39566
Sterimol/B4: 6.25778	Sterimol/L: 15.5963

Surface and Volume Properties
Accessible surface: 497.977	Positive charged surface: 304.744	Negative charged surface: 182.162	Volume: 253.75
Hydrophobic surface: 428.985	Hydrophilic surface: 68.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.