MMsINC Database Search


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MMsINC code: MMs00630589

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2c(nc1NCCc1ccccc1)cccc2

InChI:

InChI=1/C15H15N3/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2682 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.03215	SlogP: 3.21747	Reactive groups: 0

Topological Properties
Globularity: 0.049925	Sterimol/B1: 3.00655	Sterimol/B2: 3.61716	Sterimol/B3: 3.61862
Sterimol/B4: 4.85052	Sterimol/L: 16.439

Surface and Volume Properties
Accessible surface: 498.609	Positive charged surface: 296.508	Negative charged surface: 202.102	Volume: 245.5
Hydrophobic surface: 418.948	Hydrophilic surface: 79.661

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:

Parent related molecule:

MMs00630588
CHEMBRIDGE-ZINC00513006