MMsINC Database Search


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

MMsINC code: MMs01812460

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O(C)c1c2c3ncnc(Nc4ccc(N(C)C)cc4)c3[nH]c2ccc1

InChI:

InChI=1/C19H19N5O/c1-24(2)13-9-7-12(8-10-13)22-19-18-17(20-11-21-19)16-14(23-18)5-4-6-15(16)25-3/h4-11,23H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1238 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.30249	SlogP: 3.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0142946	Sterimol/B1: 2.27714	Sterimol/B2: 3.11489	Sterimol/B3: 3.3867
Sterimol/B4: 6.42948	Sterimol/L: 18.2099

Surface and Volume Properties
Accessible surface: 594.086	Positive charged surface: 446.82	Negative charged surface: 141.687	Volume: 323.5
Hydrophobic surface: 497.966	Hydrophilic surface: 96.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.