MMsINC Database Search


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

MMsINC code: MMs01604466

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1c(n(nc1C)Cc1ccccc1)C

InChI:

InChI=1/C20H19N5O/c1-13-18(14(2)25(24-13)12-15-8-4-3-5-9-15)19(26)23-20-21-16-10-6-7-11-17(16)22-20/h3-11H,12H2,1-2H3,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9864 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.10104	SlogP: 3.94324	Reactive groups: 0

Topological Properties
Globularity: 0.0718536	Sterimol/B1: 2.18524	Sterimol/B2: 2.72865	Sterimol/B3: 4.88766
Sterimol/B4: 8.01991	Sterimol/L: 18.6665

Surface and Volume Properties
Accessible surface: 624.827	Positive charged surface: 362.872	Negative charged surface: 261.954	Volume: 337
Hydrophobic surface: 511.356	Hydrophilic surface: 113.471

Pharmacophoric Properties
Hydrogen bond donors: 3	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.