MMsINC Database Search


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

MMsINC code: MMs01075566

Type: Neutral
Formula: C₁₆H₁₂N₄O₂

SMILES:

O=C(c1[nH]cnc1C(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C16H12N4O2/c21-15(11-6-2-1-3-7-11)13-14(19-10-18-13)16(22)20-12-8-4-5-9-17-12/h1-10H,(H,18,19)(H,17,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.097 kcal/mol

Physical Properties
Molecular Weight: 292.298 g/mol	logS: -3.39086	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.00930401	Sterimol/B1: 2.56196	Sterimol/B2: 2.7271	Sterimol/B3: 3.46275
Sterimol/B4: 6.74932	Sterimol/L: 16.9751

Surface and Volume Properties
Accessible surface: 519.962	Positive charged surface: 335.009	Negative charged surface: 184.954	Volume: 268.5
Hydrophobic surface: 411.755	Hydrophilic surface: 108.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.