MMsINC Database Search


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

MMsINC code: MMs00445969

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(C)c(cc3cc12)C)C

InChI:

InChI=1/C15H15N3O2/c1-8-5-10-7-11-13(16-12(10)6-9(8)2)17(3)15(20)18(4)14(11)19/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8588 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.57356	SlogP: 2.49344	Reactive groups: 0

Topological Properties
Globularity: 0.0138026	Sterimol/B1: 2.38074	Sterimol/B2: 2.51212	Sterimol/B3: 2.96834
Sterimol/B4: 6.19591	Sterimol/L: 14.3348

Surface and Volume Properties
Accessible surface: 479.923	Positive charged surface: 330.755	Negative charged surface: 143.858	Volume: 252.375
Hydrophobic surface: 389.26	Hydrophilic surface: 90.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.