MMsINC Database Search


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MMsINC code: MMs00269872

Type: Tautomer
Formula: C₁₆H₁₈N₄

SMILES:

n1c2c(n(CCC)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C16H18N4/c1-2-11-20-15-6-4-3-5-14(15)19-16(20)18-12-13-7-9-17-10-8-13/h3-10H,2,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2857 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.13553	SlogP: 3.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0777429	Sterimol/B1: 2.10378	Sterimol/B2: 3.48681	Sterimol/B3: 3.72675
Sterimol/B4: 9.11427	Sterimol/L: 15.1737

Surface and Volume Properties
Accessible surface: 533.498	Positive charged surface: 375.188	Negative charged surface: 158.31	Volume: 277.125
Hydrophobic surface: 456.706	Hydrophilic surface: 76.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00269871
ASINEX-ZINC02350758