MMsINC Database Search


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

MMsINC code: MMs01307406

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

o1c2c(ncnc2NCc2ncccc2)c2c1cccc2

InChI:

InChI=1/C16H12N4O/c1-2-7-13-12(6-1)14-15(21-13)16(20-10-19-14)18-9-11-5-3-4-8-17-11/h1-8,10H,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0351 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.31895	SlogP: 3.6495	Reactive groups: 0

Topological Properties
Globularity: 0.0390611	Sterimol/B1: 3.42983	Sterimol/B2: 3.7849	Sterimol/B3: 3.80244
Sterimol/B4: 6.58779	Sterimol/L: 16.2276

Surface and Volume Properties
Accessible surface: 521.925	Positive charged surface: 343.431	Negative charged surface: 172.651	Volume: 260.125
Hydrophobic surface: 409.928	Hydrophilic surface: 111.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.