MMsINC Database Search


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MMsINC code: MMs00710778

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(-n2nnc3c2cccc3)cc1)CCCC

InChI:

InChI=1/C17H17N3O2/c1-2-3-12-22-17(21)13-8-10-14(11-9-13)20-16-7-5-4-6-15(16)18-19-20/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1895 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.30046	SlogP: 3.3774	Reactive groups: 0

Topological Properties
Globularity: 0.0144936	Sterimol/B1: 2.51653	Sterimol/B2: 2.96658	Sterimol/B3: 3.1079
Sterimol/B4: 6.59095	Sterimol/L: 18.9802

Surface and Volume Properties
Accessible surface: 565.6	Positive charged surface: 314.525	Negative charged surface: 251.076	Volume: 288.25
Hydrophobic surface: 448.018	Hydrophilic surface: 117.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.