MMsINC Database Search


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MMsINC code: MMs01861328

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CC)c1cc2c3ncnc(OCCCC)c3[nH]c2cc1

InChI:

InChI=1/C16H19N3O2/c1-3-5-8-21-16-15-14(17-10-18-16)12-9-11(20-4-2)6-7-13(12)19-15/h6-7,9-10,19H,3-5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1028 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.17655	SlogP: 3.6887	Reactive groups: 0

Topological Properties
Globularity: 0.00922181	Sterimol/B1: 2.37517	Sterimol/B2: 2.37685	Sterimol/B3: 3.02811
Sterimol/B4: 6.76605	Sterimol/L: 20.163

Surface and Volume Properties
Accessible surface: 566.757	Positive charged surface: 409.781	Negative charged surface: 152.214	Volume: 284.75
Hydrophobic surface: 416.966	Hydrophilic surface: 149.791

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