MMsINC Database Search


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

MMsINC code: MMs01021611

Type: Neutral
Formula: C₂₄H₁₇N₅O

SMILES:

O=C1N(c2n(-c3c1cccc3)c(nn2)-c1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C24H17N5O/c30-23-18-11-5-7-13-21(18)29-22(19-14-25-20-12-6-4-10-17(19)20)26-27-24(29)28(23)15-16-8-2-1-3-9-16/h1-14,25H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.253 kcal/mol

Physical Properties
Molecular Weight: 391.434 g/mol	logS: -7.26495	SlogP: 4.8424	Reactive groups: 0

Topological Properties
Globularity: 0.102949	Sterimol/B1: 2.22014	Sterimol/B2: 3.00612	Sterimol/B3: 5.2998
Sterimol/B4: 9.05333	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 625.707	Positive charged surface: 332.416	Negative charged surface: 289.384	Volume: 366.625
Hydrophobic surface: 513.592	Hydrophilic surface: 112.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.