MMsINC Database Search


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

MMsINC code: MMs00782044

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C16H15N3O/c1-10-7-8-12(9-15(10)17-11(2)20)16-18-13-5-3-4-6-14(13)19-16/h3-9H,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5711 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.86016	SlogP: 3.49672	Reactive groups: 0

Topological Properties
Globularity: 0.0087065	Sterimol/B1: 2.51183	Sterimol/B2: 2.56657	Sterimol/B3: 3.08426
Sterimol/B4: 7.48613	Sterimol/L: 14.9786

Surface and Volume Properties
Accessible surface: 514.628	Positive charged surface: 301.299	Negative charged surface: 213.328	Volume: 260.375
Hydrophobic surface: 437.825	Hydrophilic surface: 76.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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.