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MMsINC code: MMs02434473

Type: Tautomer
Formula: C₁₁H₁₇N₅

SMILES:

N(CCCc1ccccc1)C(NC(N)=N)=N

InChI:

InChI=1/C11H17N5/c12-10(13)16-11(14)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H6,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.6468 kcal/mol

Physical Properties
Molecular Weight: 219.292 g/mol	logS: -2.37151	SlogP: 0.62661	Reactive groups: 0

Topological Properties
Globularity: 0.0504804	Sterimol/B1: 2.59822	Sterimol/B2: 3.3857	Sterimol/B3: 3.92297
Sterimol/B4: 3.96118	Sterimol/L: 16.3308

Surface and Volume Properties
Accessible surface: 483.855	Positive charged surface: 329.3	Negative charged surface: 154.556	Volume: 225.5
Hydrophobic surface: 274.723	Hydrophilic surface: 209.132

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:

MMs02434472
NCID-ZINC05053183