MMsINC Database Search


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MMsINC code: MMs02190186

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c(cc(nc1N)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C14H17N3/c1-14(2,3)12-9-11(16-13(15)17-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.178 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.92424	SlogP: 3.0233	Reactive groups: 0

Topological Properties
Globularity: 0.0623796	Sterimol/B1: 2.21196	Sterimol/B2: 3.13371	Sterimol/B3: 4.89198
Sterimol/B4: 6.92942	Sterimol/L: 13.6381

Surface and Volume Properties
Accessible surface: 466.408	Positive charged surface: 301.131	Negative charged surface: 159.844	Volume: 241.25
Hydrophobic surface: 313.589	Hydrophilic surface: 152.819

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.