MMsINC Database Search


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

MMsINC code: MMs01778141

Type: Neutral
Formula: C₂₃H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H17N5O/c29-23(28-25-14-16-13-24-20-11-4-3-9-18(16)20)22-12-21(26-27-22)19-10-5-7-15-6-1-2-8-17(15)19/h1-14,24H,(H,26,27)(H,28,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.778 kcal/mol

Physical Properties
Molecular Weight: 379.423 g/mol	logS: -6.69007	SlogP: 4.4751	Reactive groups: 0

Topological Properties
Globularity: 0.0213355	Sterimol/B1: 2.097	Sterimol/B2: 3.03587	Sterimol/B3: 4.37511
Sterimol/B4: 6.44286	Sterimol/L: 20.8558

Surface and Volume Properties
Accessible surface: 663.406	Positive charged surface: 348.997	Negative charged surface: 298.148	Volume: 362.375
Hydrophobic surface: 486.346	Hydrophilic surface: 177.06

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: no related molecules available.