MMsINC Database Search


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MMsINC code: MMs03243768

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

Oc1c(cccc1Cn1ncnc1)C(CC)C

InChI:

InChI=1/C13H17N3O/c1-3-10(2)12-6-4-5-11(13(12)17)7-16-9-14-8-15-16/h4-6,8-10,17H,3,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5779 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -2.98947	SlogP: 2.8119	Reactive groups: 0

Topological Properties
Globularity: 0.1216	Sterimol/B1: 2.85446	Sterimol/B2: 3.83864	Sterimol/B3: 4.31507
Sterimol/B4: 5.4686	Sterimol/L: 13.6433

Surface and Volume Properties
Accessible surface: 462.342	Positive charged surface: 332.05	Negative charged surface: 130.292	Volume: 238.125
Hydrophobic surface: 323.111	Hydrophilic surface: 139.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.