MMsINC Database Search


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

MMsINC code: MMs01753386

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(O)cc(C)c1\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C14H13N3O3/c1-9-6-11(18)7-13(19)12(9)8-16-17-14(20)10-2-4-15-5-3-10/h2-8,18-19H,1H3,(H,17,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7579 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.03003	SlogP: 1.56512	Reactive groups: 0

Topological Properties
Globularity: 0.00514915	Sterimol/B1: 1.9975	Sterimol/B2: 2.1682	Sterimol/B3: 2.49685
Sterimol/B4: 6.74056	Sterimol/L: 16.4795

Surface and Volume Properties
Accessible surface: 500.204	Positive charged surface: 333.075	Negative charged surface: 167.128	Volume: 248
Hydrophobic surface: 334.182	Hydrophilic surface: 166.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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.