MMsINC Database Search


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

MMsINC code: MMs01728990

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(CC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C18H17N5O2/c1-2-25-15-7-5-14(6-8-15)16-10-17(22-21-16)18(24)23-20-12-13-4-3-9-19-11-13/h3-12H,2H2,1H3,(H,21,22)(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2706 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.64174	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.0020166	Sterimol/B1: 2.37512	Sterimol/B2: 2.37645	Sterimol/B3: 3.05194
Sterimol/B4: 5.25169	Sterimol/L: 22.6953

Surface and Volume Properties
Accessible surface: 635.743	Positive charged surface: 409.569	Negative charged surface: 226.174	Volume: 318
Hydrophobic surface: 444.352	Hydrophilic surface: 191.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.