MMsINC Database Search


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MMsINC code: MMs00977374

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1n(-c2cc(C)c(cc2)C)c(N)cc1C

InChI:

InChI=1/C12H15N3/c1-8-4-5-11(6-9(8)2)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7178 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.83216	SlogP: 2.37976	Reactive groups: 0

Topological Properties
Globularity: 0.0385471	Sterimol/B1: 2.65844	Sterimol/B2: 3.31636	Sterimol/B3: 3.9527
Sterimol/B4: 4.85629	Sterimol/L: 13.1466

Surface and Volume Properties
Accessible surface: 436.789	Positive charged surface: 262.371	Negative charged surface: 174.417	Volume: 212.125
Hydrophobic surface: 375.003	Hydrophilic surface: 61.786

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

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Ions/Tautomers related molecules: no related molecules available.