MMsINC Database Search


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

MMsINC code: MMs00060618

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1597 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.33039	SlogP: 1.8541	Reactive groups: 0

Topological Properties
Globularity: 0.00241854	Sterimol/B1: 2.37495	Sterimol/B2: 2.37515	Sterimol/B3: 2.76495
Sterimol/B4: 5.64896	Sterimol/L: 17.6147

Surface and Volume Properties
Accessible surface: 501.787	Positive charged surface: 342.53	Negative charged surface: 159.258	Volume: 245.875
Hydrophobic surface: 403.203	Hydrophilic surface: 98.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.