MMsINC Database Search


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

MMsINC code: MMs00305631

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

Oc1ccccc1C(=O)NN\C(=C/C(=O)Nc1nccc(c1)C)\C

InChI:

InChI=1/C17H18N4O3/c1-11-7-8-18-15(9-11)19-16(23)10-12(2)20-21-17(24)13-5-3-4-6-14(13)22/h3-10,20,22H,1-2H3,(H,21,24)(H,18,19,23)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1145 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.96855	SlogP: 1.87252	Reactive groups: 0

Topological Properties
Globularity: 0.0267502	Sterimol/B1: 2.11324	Sterimol/B2: 2.14937	Sterimol/B3: 4.29215
Sterimol/B4: 8.85771	Sterimol/L: 18.0057

Surface and Volume Properties
Accessible surface: 596.575	Positive charged surface: 363.59	Negative charged surface: 232.984	Volume: 305.75
Hydrophobic surface: 446.921	Hydrophilic surface: 149.654

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00305632
ASINEX-ZINC04124066