MMsINC Database Search


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

MMsINC code: MMs00027181

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O=C1N(CC=C)C(=O)N2C1CC(NC(=O)c1ccncc1)CC2

InChI:

InChI=1/C16H18N4O3/c1-2-8-20-15(22)13-10-12(5-9-19(13)16(20)23)18-14(21)11-3-6-17-7-4-11/h2-4,6-7,12-13H,1,5,8-10H2,(H,18,21)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7592 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -1.65944	SlogP: 0.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0754931	Sterimol/B1: 3.52477	Sterimol/B2: 4.06494	Sterimol/B3: 4.32602
Sterimol/B4: 4.90263	Sterimol/L: 17.4306

Surface and Volume Properties
Accessible surface: 544.012	Positive charged surface: 362.225	Negative charged surface: 181.787	Volume: 292
Hydrophobic surface: 371.412	Hydrophilic surface: 172.6

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

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.