MMsINC Database Search


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

MMsINC code: MMs00245196

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(Nc1cnc(NC(=O)C(C)C)cc1C)c1cccnc1

InChI:

InChI=1/C16H18N4O2/c1-10(2)15(21)20-14-7-11(3)13(9-18-14)19-16(22)12-5-4-6-17-8-12/h4-10H,1-3H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3143 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.92331	SlogP: 2.63182	Reactive groups: 0

Topological Properties
Globularity: 0.0210587	Sterimol/B1: 2.15507	Sterimol/B2: 3.02875	Sterimol/B3: 3.04088
Sterimol/B4: 7.26729	Sterimol/L: 18.2306

Surface and Volume Properties
Accessible surface: 562.087	Positive charged surface: 385.744	Negative charged surface: 176.343	Volume: 290
Hydrophobic surface: 422.545	Hydrophilic surface: 139.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.