MMsINC Database Search


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

MMsINC code: MMs00833757

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(C)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C16H13N3O/c1-11(20)12-5-4-6-13(9-12)19-16-14-7-2-3-8-15(14)17-10-18-16/h2-10H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5966 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.37827	SlogP: 3.576	Reactive groups: 0

Topological Properties
Globularity: 0.0271436	Sterimol/B1: 2.43296	Sterimol/B2: 3.22976	Sterimol/B3: 3.45021
Sterimol/B4: 5.95032	Sterimol/L: 15.1185

Surface and Volume Properties
Accessible surface: 487.534	Positive charged surface: 283.224	Negative charged surface: 199.441	Volume: 254.625
Hydrophobic surface: 378.146	Hydrophilic surface: 109.388

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.