MMsINC Database Search


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MMsINC code: MMs02521641

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C(=O)c1cc2c3c(n(c2nc1N)CC)cccc3)CC

InChI:

InChI=1/C16H17N3O2/c1-3-19-13-8-6-5-7-10(13)11-9-12(16(20)21-4-2)14(17)18-15(11)19/h5-9H,3-4H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8683 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.93524	SlogP: 3.2347	Reactive groups: 0

Topological Properties
Globularity: 0.024681	Sterimol/B1: 2.04659	Sterimol/B2: 3.25527	Sterimol/B3: 3.43272
Sterimol/B4: 8.18591	Sterimol/L: 14.7601

Surface and Volume Properties
Accessible surface: 532.825	Positive charged surface: 355.492	Negative charged surface: 166.023	Volume: 273
Hydrophobic surface: 386.118	Hydrophilic surface: 146.707

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.