MMsINC Database Search


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

MMsINC code: MMs00819701

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C(CC)C(O\N=C(/N)\c1ncccc1)=O)c1ccccc1

InChI:

InChI=1/C16H17N3O3/c1-2-14(21-12-8-4-3-5-9-12)16(20)22-19-15(17)13-10-6-7-11-18-13/h3-11,14H,2H2,1H3,(H2,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.089 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.42881	SlogP: 2.1027	Reactive groups: 0

Topological Properties
Globularity: 0.0520417	Sterimol/B1: 2.34751	Sterimol/B2: 2.66525	Sterimol/B3: 4.93078
Sterimol/B4: 6.34436	Sterimol/L: 17.8201

Surface and Volume Properties
Accessible surface: 562.888	Positive charged surface: 351.952	Negative charged surface: 210.936	Volume: 285.625
Hydrophobic surface: 420.481	Hydrophilic surface: 142.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.