MMsINC Database Search


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

MMsINC code: MMs01225548

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1cc2[nH]cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4525 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.72241	SlogP: 3.43204	Reactive groups: 0

Topological Properties
Globularity: 0.0181098	Sterimol/B1: 2.48678	Sterimol/B2: 3.00561	Sterimol/B3: 4.1663
Sterimol/B4: 4.23959	Sterimol/L: 16.8699

Surface and Volume Properties
Accessible surface: 508.932	Positive charged surface: 313.342	Negative charged surface: 195.59	Volume: 259.625
Hydrophobic surface: 416.025	Hydrophilic surface: 92.907

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.