MMsINC Database Search


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MMsINC code: MMs00785275

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

n1c2c(n(CC)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C15H16N4/c1-2-19-14-6-4-3-5-13(14)18-15(19)17-11-12-7-9-16-10-8-12/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3695 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.93376	SlogP: 3.5961	Reactive groups: 0

Topological Properties
Globularity: 0.075012	Sterimol/B1: 2.52365	Sterimol/B2: 3.06547	Sterimol/B3: 4.15055
Sterimol/B4: 7.57165	Sterimol/L: 15.1905

Surface and Volume Properties
Accessible surface: 504.932	Positive charged surface: 350.148	Negative charged surface: 154.784	Volume: 258.125
Hydrophobic surface: 427.574	Hydrophilic surface: 77.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00785274
CHEMBRIDGE-ZINC04755842