MMsINC Database Search


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MMsINC code: MMs01742438

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1ccccc1-n1nc(c2CC(Cc12)C(C)=C)C

InChI:

InChI=1/C15H17N3/c1-10(2)12-8-13-11(3)17-18(14(13)9-12)15-6-4-5-7-16-15/h4-7,12H,1,8-9H2,2-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5244 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -2.48713	SlogP: 2.86656	Reactive groups: 0

Topological Properties
Globularity: 0.0883596	Sterimol/B1: 2.09223	Sterimol/B2: 3.10308	Sterimol/B3: 3.63761
Sterimol/B4: 8.61745	Sterimol/L: 13.6059

Surface and Volume Properties
Accessible surface: 493.028	Positive charged surface: 336.563	Negative charged surface: 156.465	Volume: 250.375
Hydrophobic surface: 426.585	Hydrophilic surface: 66.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.