MMsINC Database Search


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

MMsINC code: MMs03808853

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCCO

InChI:

InChI=1/C18H15N3O3/c22-9-10-24-21-16-12-6-2-4-8-14(12)19-17(16)15-11-5-1-3-7-13(11)20-18(15)23/h1-8,19,21-22H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.6 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.11592	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.119033	Sterimol/B1: 2.77929	Sterimol/B2: 3.35072	Sterimol/B3: 4.47364
Sterimol/B4: 9.19508	Sterimol/L: 14.304

Surface and Volume Properties
Accessible surface: 564.337	Positive charged surface: 346.253	Negative charged surface: 212.799	Volume: 298.25
Hydrophobic surface: 422.42	Hydrophilic surface: 141.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.