MMsINC Database Search


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MMsINC code: MMs01076646

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1061 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -3.37048	SlogP: 2.75852	Reactive groups: 0

Topological Properties
Globularity: 0.063707	Sterimol/B1: 2.22135	Sterimol/B2: 3.14191	Sterimol/B3: 3.44859
Sterimol/B4: 7.64311	Sterimol/L: 12.2326

Surface and Volume Properties
Accessible surface: 431.784	Positive charged surface: 289.962	Negative charged surface: 136.512	Volume: 211.375
Hydrophobic surface: 319.877	Hydrophilic surface: 111.907

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

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Ions/Tautomers related molecules: no related molecules available.