MMsINC Database Search


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MMsINC code: MMs00532844

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1n(Cc2cc(ccc2)C)c(cc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1731 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.30228	SlogP: 2.39684	Reactive groups: 0

Topological Properties
Globularity: 0.142545	Sterimol/B1: 2.40789	Sterimol/B2: 3.22882	Sterimol/B3: 4.68067
Sterimol/B4: 5.95662	Sterimol/L: 12.1995

Surface and Volume Properties
Accessible surface: 432.284	Positive charged surface: 280.691	Negative charged surface: 151.593	Volume: 212.5
Hydrophobic surface: 323.419	Hydrophilic surface: 108.865

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.