MMsINC Database Search


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MMsINC code: MMs02613796

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1ccc(cc1)-c1cn(nc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7709 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.8648	SlogP: 3.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0692112	Sterimol/B1: 2.21241	Sterimol/B2: 3.52107	Sterimol/B3: 4.79729
Sterimol/B4: 4.89218	Sterimol/L: 13.0657

Surface and Volume Properties
Accessible surface: 424.327	Positive charged surface: 300.245	Negative charged surface: 124.082	Volume: 215.25
Hydrophobic surface: 336.025	Hydrophilic surface: 88.302

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

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Ions/Tautomers related molecules: no related molecules available.