MMsINC Database Search


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

MMsINC code: MMs00376895

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C(NC(C)c1ccccc1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C16H16N4O2/c1-12(14-5-3-2-4-6-14)19-15(21)16(22)20-18-11-13-7-9-17-10-8-13/h2-12H,1H3,(H,19,21)(H,20,22)/b18-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7224 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.77979	SlogP: 1.5046	Reactive groups: 0

Topological Properties
Globularity: 0.0305241	Sterimol/B1: 2.18951	Sterimol/B2: 2.29395	Sterimol/B3: 4.94275
Sterimol/B4: 6.26773	Sterimol/L: 18.753

Surface and Volume Properties
Accessible surface: 580.03	Positive charged surface: 365.47	Negative charged surface: 214.56	Volume: 286.875
Hydrophobic surface: 416.252	Hydrophilic surface: 163.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.