MMsINC Database Search


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

MMsINC code: MMs03416281

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

o1cc(c2c1nc(nc2N)N)CN(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17N5O/c1-23(14-7-6-11-4-2-3-5-12(11)8-14)9-13-10-24-17-15(13)16(19)21-18(20)22-17/h2-8,10H,9H2,1H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5519 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -6.42552	SlogP: 3.4432	Reactive groups: 0

Topological Properties
Globularity: 0.0804725	Sterimol/B1: 2.13233	Sterimol/B2: 3.87585	Sterimol/B3: 4.29878
Sterimol/B4: 7.39776	Sterimol/L: 17.4327

Surface and Volume Properties
Accessible surface: 552.225	Positive charged surface: 350.012	Negative charged surface: 187.028	Volume: 302.5
Hydrophobic surface: 342.243	Hydrophilic surface: 209.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.