MMsINC Database Search


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

MMsINC code: MMs03453442

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C20H17N5O/c21-18-17-13(10-26-19(17)25-20(22)24-18)9-23-14-5-6-16-12(8-14)7-11-3-1-2-4-15(11)16/h1-6,8,10,23H,7,9H2,(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4713 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -7.31395	SlogP: 3.83687	Reactive groups: 0

Topological Properties
Globularity: 0.05684	Sterimol/B1: 3.20426	Sterimol/B2: 3.44611	Sterimol/B3: 3.94903
Sterimol/B4: 5.09193	Sterimol/L: 19.3568

Surface and Volume Properties
Accessible surface: 597.613	Positive charged surface: 361.698	Negative charged surface: 220.952	Volume: 320.875
Hydrophobic surface: 379.724	Hydrophilic surface: 217.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.