MMsINC Database Search


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MMsINC code: MMs01535536

Type: Tautomer
Formula: C₁₃H₁₇N₃

SMILES:

n1n(Cc2ccccc2)c(C)c(CN)c1C

InChI:

InChI=1/C13H17N3/c1-10-13(8-14)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1739 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -1.77453	SlogP: 2.53974	Reactive groups: 0

Topological Properties
Globularity: 0.182291	Sterimol/B1: 2.40277	Sterimol/B2: 3.70856	Sterimol/B3: 3.99261
Sterimol/B4: 6.48354	Sterimol/L: 12.0395

Surface and Volume Properties
Accessible surface: 450.145	Positive charged surface: 299.37	Negative charged surface: 150.774	Volume: 232
Hydrophobic surface: 355.824	Hydrophilic surface: 94.321

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:

MMs01535535
ENAMINE-ZINC04218563