MMsINC Database Search


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

MMsINC code: MMs00402174

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

Oc1c2c(ncc1NC(=O)NC(C)c1ccncc1)cccc2

InChI:

InChI=1/C17H16N4O2/c1-11(12-6-8-18-9-7-12)20-17(23)21-15-10-19-14-5-3-2-4-13(14)16(15)22/h2-11H,1H3,(H,19,22)(H2,20,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8273 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -2.49175	SlogP: 3.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0423689	Sterimol/B1: 1.969	Sterimol/B2: 3.50982	Sterimol/B3: 4.59183
Sterimol/B4: 5.1603	Sterimol/L: 17.753

Surface and Volume Properties
Accessible surface: 553.022	Positive charged surface: 372.202	Negative charged surface: 175.413	Volume: 292.5
Hydrophobic surface: 405.656	Hydrophilic surface: 147.366

Pharmacophoric Properties
Hydrogen bond donors: 3	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.