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MMsINC code: MMs02415769

Type: Tautomer
Formula: C₁₂H₁₉N₅

SMILES:

N(CCCCc1ccccc1)C(NC(N)=N)=N

InChI:

InChI=1/C12H19N5/c13-11(14)17-12(15)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H6,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.2811 kcal/mol

Physical Properties
Molecular Weight: 233.319 g/mol	logS: -2.88673	SlogP: 1.01671	Reactive groups: 0

Topological Properties
Globularity: 0.0446781	Sterimol/B1: 3.31904	Sterimol/B2: 3.57727	Sterimol/B3: 3.65738
Sterimol/B4: 3.71065	Sterimol/L: 17.6727

Surface and Volume Properties
Accessible surface: 506.464	Positive charged surface: 349.807	Negative charged surface: 156.657	Volume: 243.25
Hydrophobic surface: 301.543	Hydrophilic surface: 204.921

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:

MMs02415768
NCID-ZINC04915850