MMsINC Database Search


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

MMsINC code: MMs00829943

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(C(=O)CC1NCc1ccncc1)c1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15-10-14(18-11-12-6-8-17-9-7-12)16(21)19(15)13-4-2-1-3-5-13/h1-9,14,18H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1786 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.17575	SlogP: 1.7697	Reactive groups: 0

Topological Properties
Globularity: 0.0461542	Sterimol/B1: 3.20342	Sterimol/B2: 3.26378	Sterimol/B3: 3.50242
Sterimol/B4: 6.40587	Sterimol/L: 15.9748

Surface and Volume Properties
Accessible surface: 524.111	Positive charged surface: 332.018	Negative charged surface: 192.094	Volume: 269
Hydrophobic surface: 424.085	Hydrophilic surface: 100.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.