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MMsINC code: MMs02329334

Type: Tautomer
Formula: C₁₄H₁₇N₃

SMILES:

N=1c2c(cccc2)C(=N)N(C=1)C1CCCCC1

InChI:

InChI=1/C14H17N3/c15-14-12-8-4-5-9-13(12)16-10-17(14)11-6-2-1-3-7-11/h4-5,8-11,15H,1-3,6-7H2/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4272 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.65364	SlogP: 3.32007	Reactive groups: 0

Topological Properties
Globularity: 0.108132	Sterimol/B1: 3.06379	Sterimol/B2: 3.17379	Sterimol/B3: 4.24788
Sterimol/B4: 4.98787	Sterimol/L: 13.927

Surface and Volume Properties
Accessible surface: 441.041	Positive charged surface: 300.169	Negative charged surface: 140.872	Volume: 234.875
Hydrophobic surface: 371.973	Hydrophilic surface: 69.068

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:

MMs02329333
NCID-ZINC01699132