MMsINC Database Search


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

MMsINC code: MMs01744891

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1)CC

InChI:

InChI=1/C19H15N3O2/c1-2-12-7-9-14(10-8-12)22-16-6-4-3-5-13(16)11-15-17(22)20-19(24)21-18(15)23/h3-11H,2H2,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1409 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.79124	SlogP: 3.43237	Reactive groups: 0

Topological Properties
Globularity: 0.0633742	Sterimol/B1: 3.62201	Sterimol/B2: 3.62516	Sterimol/B3: 5.61253
Sterimol/B4: 6.60062	Sterimol/L: 14.4995

Surface and Volume Properties
Accessible surface: 542.463	Positive charged surface: 319.285	Negative charged surface: 223.178	Volume: 299.5
Hydrophobic surface: 375.347	Hydrophilic surface: 167.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.