MMsINC Database Search


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MMsINC code: MMs02551562

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1n(ccc1)-c1cc(ccc1)CN(C)C

InChI:

InChI=1/C12H15N3/c1-14(2)10-11-5-3-6-12(9-11)15-8-4-7-13-15/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7591 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.41024	SlogP: 2.2003	Reactive groups: 0

Topological Properties
Globularity: 0.0511759	Sterimol/B1: 2.40875	Sterimol/B2: 3.10944	Sterimol/B3: 3.94941
Sterimol/B4: 6.64104	Sterimol/L: 13.5558

Surface and Volume Properties
Accessible surface: 429.035	Positive charged surface: 306.648	Negative charged surface: 122.386	Volume: 211.875
Hydrophobic surface: 388.133	Hydrophilic surface: 40.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02551561
OAKWOOD-ZINC04291265