MMsINC Database Search


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MMsINC code: MMs02336890

Type: Tautomer
Formula: C₁₄H₂₁N₅

SMILES:

N(N=Nc1ccc(cc1)C(N)=N)(C)C1CCCCC1

InChI:

InChI=1/C14H21N5/c1-19(13-5-3-2-4-6-13)18-17-12-9-7-11(8-10-12)14(15)16/h7-10,13H,2-6H2,1H3,(H3,15,16)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8464 kcal/mol

Physical Properties
Molecular Weight: 259.357 g/mol	logS: -3.15071	SlogP: 3.23387	Reactive groups: 0

Topological Properties
Globularity: 0.0542172	Sterimol/B1: 3.31964	Sterimol/B2: 3.62219	Sterimol/B3: 3.62718
Sterimol/B4: 5.78594	Sterimol/L: 15.2654

Surface and Volume Properties
Accessible surface: 519.088	Positive charged surface: 372.102	Negative charged surface: 146.987	Volume: 268.375
Hydrophobic surface: 407.881	Hydrophilic surface: 111.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02336889
NCID-ZINC01709238