MMsINC Database Search


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MMsINC code: MMs00837361

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

n1ccc(N(C)C)c(C#N)c1NCc1ccccc1

InChI:

InChI=1/C15H16N4/c1-19(2)14-8-9-17-15(13(14)10-16)18-11-12-6-4-3-5-7-12/h3-9H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1739 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.2807	SlogP: 2.89778	Reactive groups: 0

Topological Properties
Globularity: 0.0826913	Sterimol/B1: 2.41475	Sterimol/B2: 4.17239	Sterimol/B3: 4.85793
Sterimol/B4: 5.50362	Sterimol/L: 15.1746

Surface and Volume Properties
Accessible surface: 514.076	Positive charged surface: 362.404	Negative charged surface: 151.673	Volume: 263.125
Hydrophobic surface: 424.298	Hydrophilic surface: 89.778

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:

MMs00837360
CHEMDIV-ZINC00191013