MMsINC Database Search


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

MMsINC code: MMs00360536

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

Oc1n(nc(C)c1N=Nc1ccccc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C19H18N4O3/c1-3-26-19(25)15-11-7-8-12-16(15)20-21-17-13(2)22-23(18(17)24)14-9-5-4-6-10-14/h4-12,24H,3H2,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.075 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.40323	SlogP: 4.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0193518	Sterimol/B1: 2.52399	Sterimol/B2: 2.58103	Sterimol/B3: 2.95325
Sterimol/B4: 10.2323	Sterimol/L: 16.0428

Surface and Volume Properties
Accessible surface: 632.746	Positive charged surface: 391.765	Negative charged surface: 240.981	Volume: 334.625
Hydrophobic surface: 557.418	Hydrophilic surface: 75.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.