MMsINC Database Search


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

MMsINC code: MMs01179796

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N(Cc1ccncc1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H15N3O/c1-20(12-13-8-10-18-11-9-13)17(21)16-7-6-14-4-2-3-5-15(14)19-16/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2082 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -2.67624	SlogP: 3.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0692526	Sterimol/B1: 2.51681	Sterimol/B2: 3.06766	Sterimol/B3: 4.25139
Sterimol/B4: 6.04016	Sterimol/L: 15.1541

Surface and Volume Properties
Accessible surface: 498.461	Positive charged surface: 334.248	Negative charged surface: 159.686	Volume: 273.25
Hydrophobic surface: 435.145	Hydrophilic surface: 63.316

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.