MMsINC Database Search


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

MMsINC code: MMs01232931

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)C1n2c3c(nc2NC(=C1)C)cccc3

InChI:

InChI=1/C18H17N3O/c1-12-11-17(13-7-9-14(22-2)10-8-13)21-16-6-4-3-5-15(16)20-18(21)19-12/h3-11,17H,1-2H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0416 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.64264	SlogP: 4.0591	Reactive groups: 0

Topological Properties
Globularity: 0.219716	Sterimol/B1: 1.969	Sterimol/B2: 3.65079	Sterimol/B3: 4.22969
Sterimol/B4: 10.0842	Sterimol/L: 13.3893

Surface and Volume Properties
Accessible surface: 526.773	Positive charged surface: 343.596	Negative charged surface: 183.177	Volume: 288.5
Hydrophobic surface: 448.167	Hydrophilic surface: 78.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.