MMsINC Database Search


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MMsINC code: MMs00272468

Type: Tautomer
Formula: C₁₁H₁₅N₃

SMILES:

n1c2c(n(CCCC)c1N)cccc2

InChI:

InChI=1/C11H15N3/c1-2-3-8-14-10-7-5-4-6-9(10)13-11(14)12/h4-7H,2-3,8H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9351 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -3.06541	SlogP: 2.685	Reactive groups: 0

Topological Properties
Globularity: 0.0760123	Sterimol/B1: 2.18597	Sterimol/B2: 3.43472	Sterimol/B3: 3.95352
Sterimol/B4: 6.29116	Sterimol/L: 12.972

Surface and Volume Properties
Accessible surface: 416.599	Positive charged surface: 281.97	Negative charged surface: 134.629	Volume: 201.5
Hydrophobic surface: 298.417	Hydrophilic surface: 118.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00272467
ASINEX-ZINC02475956