MMsINC Database Search


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

MMsINC code: MMs01058192

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C1N(C=C(NC(=O)Nc2ncccc2)c2c1cccc2)C

InChI:

InChI=1/C16H14N4O2/c1-20-10-13(11-6-2-3-7-12(11)15(20)21)18-16(22)19-14-8-4-5-9-17-14/h2-10H,1H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1364 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -2.77631	SlogP: 2.2873	Reactive groups: 0

Topological Properties
Globularity: 0.0752735	Sterimol/B1: 2.35989	Sterimol/B2: 3.30597	Sterimol/B3: 3.81539
Sterimol/B4: 8.33273	Sterimol/L: 15.1088

Surface and Volume Properties
Accessible surface: 524.076	Positive charged surface: 349.138	Negative charged surface: 174.938	Volume: 273.125
Hydrophobic surface: 415.078	Hydrophilic surface: 108.998

Pharmacophoric Properties
Hydrogen bond donors: 2	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.