MMsINC Database Search


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MMsINC code: MMs02130010

Type: Tautomer
Formula: C₁₄H₂₁N₅

SMILES:

N(C(NC(N)=N)=N)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C14H21N5/c15-13(16)19-14(17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H6,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3842 kcal/mol

Physical Properties
Molecular Weight: 259.357 g/mol	logS: -5.11221	SlogP: 2.56404	Reactive groups: 0

Topological Properties
Globularity: 0.0517314	Sterimol/B1: 2.56476	Sterimol/B2: 2.86285	Sterimol/B3: 4.20034
Sterimol/B4: 5.85739	Sterimol/L: 16.793

Surface and Volume Properties
Accessible surface: 508.088	Positive charged surface: 375.623	Negative charged surface: 132.464	Volume: 263.125
Hydrophobic surface: 314.358	Hydrophilic surface: 193.73

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02130009
MAYBRIDGE-ZINC00089574